
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2007  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_ABULIT
_audit_creation_date 2005-02-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ABULIT
_database_code_depnum_ccdc_archive 'CCDC 253273'
_chemical_formula_sum 'C8 H9 N1 O3'
_chemical_formula_moiety
;
C8 H9 N1 O3
;
_journal_coden_Cambridge 577
_journal_volume 12
_journal_year 2004
_journal_page_first 22
_journal_name_full 'Hecheng Huaxue(Chin.)(Chin.J.Synth.Chem.) '
loop_
_publ_author_name
"Tao Xu"
"Lian-zhi Li"
"Hai-Wei Ji"
_chemical_name_systematic
;
2-Hydroxy-3-methoxybenzaldehyde oxime
;
_chemical_name_common
;
o-Vanillin-hydroxylammonium
;
_chemical_melting_point 400.15
_cell_volume   1628.104
_exptl_crystal_density_diffrn 1.364
_diffrn_ambient_temperature 273
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0362
_refine_ls_wR_factor_gt 0.0362
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,1/2+z
4 1/2-x,1/2+y,z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,-1/2-y,-z
_cell_length_a 14.300(13)
_cell_length_b 7.205(7)
_cell_length_c 15.802(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.02445(14) 0.1071(3) 0.38790(11)
O1 O -0.01728(15) -0.0074(3) 0.32674(10)
O2 O 0.08323(13) 0.1979(2) 0.53704(10)
O3 O 0.15119(12) 0.4478(2) 0.63834(10)
C1 C 0.05285(17) 0.2619(4) 0.35951(16)
C2 C 0.09533(15) 0.3982(3) 0.41537(14)
C3 C 0.10708(15) 0.3635(3) 0.50148(15)
C4 C 0.14479(16) 0.4983(3) 0.55500(15)
C5 C 0.17218(18) 0.6671(4) 0.52152(19)
C6 C 0.1621(2) 0.7021(4) 0.4356(2)
C7 C 0.12352(18) 0.5701(4) 0.38320(18)
C8 C 0.1932(3) 0.5759(6) 0.6955(2)
H1 H -0.045(2) -0.102(5) 0.363(2)
H2 H 0.048(2) 0.116(5) 0.495(2)
H3 H 0.0486(16) 0.293(3) 0.2999(16)
H4 H 0.1979(17) 0.759(4) 0.5582(15)
H5 H 0.1806(17) 0.824(4) 0.4127(17)
H6 H 0.1139(17) 0.596(3) 0.3212(17)
H7 H 0.160(2) 0.694(5) 0.6955(19)
H8 H 0.256(2) 0.603(4) 0.6746(19)
H9 H 0.194(2) 0.509(4) 0.751(2)
#END

data_CSD_CIF_ACELEZ
_audit_creation_date 2002-02-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ACELEZ
_chemical_formula_sum 'C31 H33 N3 Ni1 O8'
_chemical_formula_moiety
;
C26 H24 N2 Ni1 O6,C5 H5 N1,2(H2 O1)
;
_journal_coden_Cambridge 603
_journal_volume 20
_journal_year 2001
_journal_page_first 8
_journal_name_full 'Jiegou Huaxue(Chin.)(Chinese J.Struct.Chem.) '
loop_
_publ_author_name
"Ming Sun"
"Jin-Ling Wang"
"Yue-Qin Duan"
"Fang-Ming Miao"
"Lin-Hong Weng"
"Xue-Bing Leng"
_chemical_name_systematic
;
bis(2-formyl-6-methoxyphenolato)-bis(pyridine)-nickel(ii) pyridine solvate 
dihydrate
;
_chemical_name_common
;
bis(o-vanillin)-bis(pyridine)-nickel(ii) pyridine solvate dihydrate
;
_cell_volume   3124.177
_exptl_crystal_colour 'yellow-green'
_exptl_crystal_density_diffrn 1.34
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0428
_refine_ls_wR_factor_gt 0.0428
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.273(1)
_cell_length_b 17.470(1)
_cell_length_c 14.731(1)
_cell_angle_alpha 90
_cell_angle_beta 98.45(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Ni 1.50
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.4474(1) 0.8278(1) 0.2538(1)
N1 N 0.5560(2) 0.9131(1) 0.3155(2)
N2 N 0.3509(2) 0.7413(1) 0.1819(2)
N3 N 0.4704(4) 0.7280(2) 0.8670(2)
O1 O 0.3277(1) 0.9054(1) 0.2219(1)
O2 O 0.3900(1) 0.8048(1) 0.3727(1)
O3 O 0.1567(2) 0.9937(1) 0.2091(1)
O4 O 0.2845(2) 0.7927(1) 0.5144(1)
O5 O 0.5721(2) 0.7490(1) 0.2864(2)
O6 O 0.5083(2) 0.8500(1) 0.1337(2)
O7 O 0.0162(3) 0.9400(3) 0.4349(4)
O8 O 0.2239(2) 0.9216(2) 0.3047(2)
C1 C 0.6617(2) 0.9128(2) 0.3047(2)
C2 C 0.7364(3) 0.9661(2) 0.3454(3)
C3 C 0.7007(3) 1.0219(2) 0.3989(3)
C4 C 0.5923(3) 1.0239(2) 0.4095(2)
C5 C 0.5222(3) 0.9685(2) 0.3670(2)
C6 C 0.2463(2) 0.7315(2) 0.1909(2)
C7 C 0.1801(3) 0.6766(2) 0.1438(3)
C8 C 0.2246(3) 0.6285(2) 0.0857(3)
C9 C 0.3310(3) 0.6383(2) 0.0746(3)
C10 C 0.3918(3) 0.6948(2) 0.1232(3)
C11 C 0.3657(2) 0.9380(2) 0.0708(2)
C12 C 0.3052(2) 0.9425(1) 0.1462(2)
C13 C 0.2117(2) 0.9932(2) 0.1347(2)
C14 C 0.1822(3) 1.0342(2) 0.0561(2)
C15 C 0.2428(3) 1.0282(2) -0.0170(2)
C16 C 0.3309(3) 0.9817(2) -0.0103(2)
C17 C 0.0603(3) 1.0399(2) 0.2045(3)
C18 C 0.4618(3) 0.8919(2) 0.0720(2)
C19 C 0.5303(2) 0.7148(2) 0.4353(2)
C20 C 0.4322(2) 0.7594(1) 0.4372(2)
C21 C 0.3792(2) 0.7507(2) 0.5174(2)
C22 C 0.4214(3) 0.7042(2) 0.5890(2)
C23 C 0.5189(3) 0.6620(2) 0.5856(3)
C24 C 0.5703(3) 0.6670(2) 0.5112(3)
C25 C 0.2163(3) 0.7782(2) 0.5820(2)
C26 C 0.5893(2) 0.7135(2) 0.3597(3)
C27 C 0.5699(2) 0.7665(3) 0.8696(2)
C28 C 0.5708(3) 0.8429(3) 0.8435(2)
C29 C 0.4722(5) 0.8808(2) 0.8147(2)
C30 C 0.3727(3) 0.8423(2) 0.8121(2)
C31 C 0.3718(2) 0.7659(2) 0.8382(2)
#END

data_CSD_CIF_AJOPIY
_audit_creation_date 2003-12-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AJOPIY
_chemical_formula_sum 'C14 H14 N4 O2 Pd1 S1'
_chemical_formula_moiety
;
C14 H14 N4 O2 Pd1 S1
;
_journal_coden_Cambridge 603
_journal_volume 22
_journal_year 2003
_journal_page_first 200
_journal_name_full 'Jiegou Huaxue(Chin.)(Chinese J.Struct.Chem.) '
loop_
_publ_author_name
"Feng-Lan Zi"
"Yin-Zhuang Zhou"
"Xiao-Ming Lu"
"Shun-Cheng Liu"
"Xiang-Lin Jin"
_chemical_name_systematic
;
Pyridyl-(isovanillin thiosemicarbazone-N,O,S)-palladium(ii)
;
_cell_volume    744.975
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.822
_exptl_special_details
;
cell length c should probably be 7.751 (not 7.715)

;
_exptl_crystal_description 'cubic'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0568
_refine_ls_wR_factor_gt 0.0568
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.809(6)
_cell_length_b 10.612(4)
_cell_length_c 7.751(4)
_cell_angle_alpha 111.00(3)
_cell_angle_beta 95.92(5)
_cell_angle_gamma 93.54(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
Pd 1.50
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pd1 Pd 0.7853(1) 0.7006(1) 0.6698(1)
S1 S 0.8117(2) 0.9279(1) 0.7987(2)
O1 O 0.7648(4) 0.4963(4) 0.5461(5)
O2 O 0.7782(4) 0.2372(3) 0.4148(5)
N1 N 0.6424(5) 1.0792(4) 0.6959(7)
N2 N 0.6013(4) 0.8537(4) 0.5137(6)
N3 N 0.6410(5) 0.7263(4) 0.4935(6)
N4 N 0.9267(5) 0.6851(4) 0.8731(6)
C1 C 0.6744(5) 0.9508(5) 0.6556(7)
C2 C 0.5645(5) 0.6242(5) 0.3597(6)
C3 C 0.5791(5) 0.4838(5) 0.3041(7)
C4 C 0.4899(5) 0.3972(5) 0.1442(7)
C5 C 0.4963(5) 0.2607(5) 0.0731(8)
C6 C 0.5924(5) 0.2019(5) 0.1611(7)
C7 C 0.6794(5) 0.2838(5) 0.3198(6)
C8 C 0.6761(5) 0.4272(5) 0.3973(6)
C9 C 0.7958(8) 0.0953(6) 0.3337(9)
C10 C 1.0415(5) 0.6261(5) 0.8341(8)
C11 C 1.1342(5) 0.6126(6) 0.9725(9)
C12 C 1.1081(6) 0.6570(6) 1.1535(8)
C13 C 0.9886(7) 0.7186(6) 1.1938(8)
C14 C 0.9026(7) 0.7328(6) 1.0525(8)
#END

data_CSD_CIF_AKIYEY
_audit_creation_date 2003-12-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AKIYEY
_database_code_depnum_ccdc_archive 'CCDC 219997'
_database_code_depnum_ccdc_journal 1267/1040
_chemical_formula_sum 'C16 H20 Er1 N1 O11'
_chemical_formula_moiety
;
C16 H20 Er1 N1 O11
;
_journal_coden_Cambridge 1267
_journal_volume 218
_journal_year 2003
_journal_page_first 239
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"Yun-Long Feng"
"Guo-Liang Zhao"
_chemical_name_systematic
;
Triaqua-bis(vanillin-O,O')-nitrito-erbium(iii)
;
_cell_volume   1870.183
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 2.023
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0201
_refine_ls_wR_factor_gt 0.0201
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,y,1/2-z
3 x,1/2-y,z
4 1/2-x,1/2+y,1/2+z
5 -x,-y,-z
6 -1/2-x,-y,-1/2+z
7 -x,-1/2+y,-z
8 -1/2+x,-1/2-y,-1/2-z
_cell_length_a 7.7439(15)
_cell_length_b 21.929(4)
_cell_length_c 11.013(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Er 1.73
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Er1 Er 0.17306(3) 0.25000 0.54339(2)
O1 O -0.0436(4) 0.31359(13) 0.5968(3)
O2 O 0.1876(3) 0.35711(16) 0.4460(3)
O3 O -0.3292(4) 0.55727(16) 0.3531(3)
O4 O 0.4204(5) 0.25000 0.4387(4)
O5 O 0.6779(5) 0.25000 0.3555(4)
O6 O 0.0235(5) 0.25000 0.3619(3)
H1 H -0.09580 0.25000 0.35220
H2 H 0.06980 0.25000 0.29580
O7 O 0.3190(4) 0.31434(15) 0.6791(3)
H3 H 0.34700 0.31130 0.74810
H4 H 0.30990 0.35310 0.66670
N1 N 0.5819(8) 0.25000 0.4444(5)
C1 C -0.0848(5) 0.3629(2) 0.5367(3)
C2 C 0.0333(5) 0.38842(19) 0.4517(3)
C3 C -0.0059(5) 0.44017(18) 0.3874(4)
H5 H 0.07600 0.45640 0.33050
C4 C -0.1658(5) 0.46947(19) 0.4047(4)
C5 C -0.2843(6) 0.4447(2) 0.4868(4)
H6 H -0.39390 0.46430 0.49870
C6 C -0.2460(6) 0.3927(2) 0.5509(4)
H7 H -0.32950 0.37600 0.60600
C7 C -0.1980(6) 0.5260(2) 0.3424(4)
H8 H -0.11080 0.54040 0.28740
C8 C 0.3075(6) 0.3778(2) 0.3551(5)
H9 H 0.24920 0.37720 0.27780
H10 H 0.40700 0.35170 0.35280
H11 H 0.34490 0.41840 0.37400
O1B O -0.0436(4) 0.18641(13) 0.5968(3)
C1B C -0.0848(5) 0.1371(2) 0.5367(3)
C2B C 0.0333(5) 0.11158(19) 0.4517(3)
O2B O 0.1876(3) 0.14289(16) 0.4460(3)
O7B O 0.3190(4) 0.18566(15) 0.6791(3)
H3B H 0.34700 0.18870 0.74810
H4B H 0.30990 0.14690 0.66670
C8B C 0.3075(6) 0.1222(2) 0.3551(5)
H9B H 0.24920 0.12280 0.27780
H10B H 0.40700 0.14830 0.35280
H11B H 0.34490 0.08160 0.37400
C3B C -0.0059(5) 0.05983(18) 0.3874(4)
H5B H 0.07600 0.04360 0.33050
C4B C -0.1658(5) 0.03053(19) 0.4047(4)
C5B C -0.2843(6) 0.0553(2) 0.4868(4)
H6B H -0.39390 0.03570 0.49870
C6B C -0.2460(6) 0.1073(2) 0.5509(4)
H7B H -0.32950 0.12400 0.60600
C7B C -0.1980(6) -0.0260(2) 0.3424(4)
O3B O -0.3292(4) -0.05727(16) 0.3531(3)
H8B H -0.11080 -0.04040 0.28740
#END

data_CSD_CIF_BEVPAU
_audit_creation_date 2004-11-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEVPAU
_chemical_formula_sum 'C16 H18 Co1 O8'
_chemical_formula_moiety
;
C16 H18 Co1 O8
;
_journal_coden_Cambridge 1038
_journal_volume 20
_journal_year 2002
_journal_page_first 81
_journal_name_full 'Guangxi Shifan Daxue Xuebao Ziran Kexueban(Chin.)(J.Guangxi Normal University) '
loop_
_publ_author_name
"Yu Xiao"
"Cui-Ling Lan"
"Shu-Hua Zhang"
"Yi-Min Jiang"
_chemical_name_systematic
;
Diaqua-bis(3-methoxy-4-oxybenzaldehyde-O,O')-cobalt(ii)
;
_chemical_name_common
;
Diaqua-bis(vanillinato-O,O')-cobalt(ii)
;
_cell_volume   1731.441
_exptl_crystal_density_diffrn 1.524
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0373
_refine_ls_wR_factor_gt 0.0373
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 22.332(4)
_cell_length_b 10.4245(16)
_cell_length_c 7.7993(12)
_cell_angle_alpha 90
_cell_angle_beta 107.521(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Co 1.33
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.3949(1) 0.8417(1) 0.2440(1)
O1 O 0.4557(1) 0.9790(2) 0.2010(2)
O2 O 0.3351(1) 0.9769(2) 0.2815(2)
O3 O 0.4688(1) 0.6921(2) 0.2390(2)
O4 O 0.4399(1) 0.8053(2) 0.5036(2)
O5 O 0.7164(1) 0.5852(2) 0.7944(3)
O6 O 0.3235(1) 0.6910(2) 0.2484(2)
O7 O 0.3506(1) 0.8055(2) -0.0122(2)
O8 O 0.0740(1) 0.5785(3) -0.3029(3)
C1 C 0.5136(1) 0.6867(2) 0.4100(3)
C2 C 0.5710(1) 0.6278(3) 0.4394(3)
C3 C 0.6126(1) 0.6299(3) 0.6111(3)
C4 C 0.5934(1) 0.6882(3) 0.7444(3)
C5 C 0.5370(1) 0.7478(3) 0.7161(3)
C6 C 0.4949(1) 0.7481(2) 0.5449(3)
C7 C 0.6761(1) 0.5801(3) 0.6431(4)
C8 C 0.4748(2) 0.6126(4) 0.0974(4)
C9 C 0.2782(1) 0.6828(3) 0.0887(3)
C10 C 0.2196(1) 0.6264(3) 0.0504(3)
C11 C 0.1773(1) 0.6316(3) -0.1253(3)
C12 C 0.1934(1) 0.6936(3) -0.2639(4)
C13 C 0.2525(1) 0.7500(3) -0.2253(4)
C14 C 0.2952(1) 0.7490(3) -0.0495(3)
C15 C 0.1155(2) 0.5768(3) -0.1616(4)
C16 C 0.3070(2) 0.6364(3) 0.3984(4)
#END

data_CSD_CIF_BEVPAU01
_audit_creation_date 2005-12-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BEVPAU01
_database_code_depnum_ccdc_archive 'CCDC 283966'
_chemical_formula_sum 'C16 H18 Co1 O8'
_chemical_formula_moiety
;
C16 H18 Co1 O8
;
_journal_coeditor_code "IUCr NG6181"
_journal_coden_Cambridge 1370
_journal_volume 61
_journal_year 2005
_journal_page_first m1821
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"Dong-Dong Lin"
"Duan-Jun Xu"
_chemical_name_systematic
;
Diaqua-bis(vanillinato-O,O')-cobalt(ii)
;
_chemical_name_common
;
Diaqua-bis(3-methoxy-4-oxybenzaldehyde-O,O')-cobalt(ii)
;
_cell_volume   1728.283
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.527
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'ethanol/water'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.032
_refine_ls_wR_factor_gt 0.032
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 22.270(2)
_cell_length_b 10.4487(12)
_cell_length_c 7.7771(9)
_cell_angle_alpha 90
_cell_angle_beta 107.249(12)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.50000 0.15843(3) 0.25000
O1 O 0.82098(6) 0.41801(17) 0.7983(2)
O2 O 0.43973(6) 0.02273(13) 0.2910(2)
H1 H 0.40350 0.04790 0.29370
H2 H 0.45180 -0.04790 0.35410
O3 O 0.57272(6) 0.30852(14) 0.24496(17)
O4 O 0.54453(6) 0.19436(12) 0.50848(16)
C1 C 0.61787(8) 0.31481(16) 0.4107(2)
C2 C 0.71767(8) 0.36917(18) 0.6190(3)
C3 C 0.67556(9) 0.37263(17) 0.4449(2)
H3 H 0.68660 0.41400 0.35290
C4 C 0.59947(8) 0.25106(16) 0.5472(2)
C5 C 0.64209(9) 0.25060(19) 0.7208(2)
H4 H 0.63110 0.21080 0.81420
C6 C 0.70003(9) 0.30838(19) 0.7547(3)
H5 H 0.72780 0.30650 0.87070
C7 C 0.78041(9) 0.4211(2) 0.6527(3)
H6 H 0.79050 0.45930 0.55690
C8 C 0.58407(14) 0.3723(3) 0.0982(3)
H7 H 0.54880 0.36060 -0.00710
H8 H 0.62120 0.33790 0.07690
H9 H 0.59000 0.46200 0.12480
O1B* O 0.17902(6) 0.41801(17) -0.2983(2)
O2B* O 0.56027(6) 0.02273(13) 0.2090(2)
H1B* H 0.59650 0.04790 0.20630
H2B* H 0.54820 -0.04790 0.14590
O3B* O 0.42728(6) 0.30852(14) 0.25504(17)
O4B* O 0.45547(6) 0.19436(12) -0.00848(16)
C1B* C 0.38213(8) 0.31481(16) 0.0893(2)
C2B* C 0.28233(8) 0.36917(18) -0.1190(3)
C3B* C 0.32444(9) 0.37263(17) 0.0551(2)
H3B* H 0.31340 0.41400 0.14710
C4B* C 0.40053(8) 0.25106(16) -0.0472(2)
C5B* C 0.35791(9) 0.25060(19) -0.2208(2)
H4B* H 0.36890 0.21080 -0.31420
C6B* C 0.29997(9) 0.30838(19) -0.2547(3)
H5B* H 0.27220 0.30650 -0.37070
C7B* C 0.21959(9) 0.4211(2) -0.1527(3)
H6B* H 0.20950 0.45930 -0.05690
C8B* C 0.41593(14) 0.3723(3) 0.4018(3)
H7B* H 0.45120 0.36060 0.50710
H8B* H 0.37880 0.33790 0.42310
H9B* H 0.41000 0.46200 0.37520
#END

data_CSD_CIF_CIHRUG
_audit_creation_date 2000-03-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIHRUG
_database_code_depnum_ccdc_archive 'CCDC 101324'
_chemical_formula_sum 'C23 H20 Cl2 N3 O6 V1'
_chemical_formula_moiety
;
C22 H18 N3 O6 V1,C1 H2 Cl2
;
_journal_coden_Cambridge 580
_journal_volume 17
_journal_year 1998
_journal_page_first 3595
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Shan Gao"
"Zhi-Qiang Weng"
"Shi-Xiong Liu"
_chemical_name_systematic
;
(Benzohydroxamato)-(o-vanillin benzoylhydrazonato)-oxo-vanadium(v) 
dichloromethane solvate
;
_chemical_name_common
;
(Benzohydroxamato)-(3-methoxysalicylaldehyde 
benzoylhydrazonato)-oxo-vanadium(v) dichloromethane solvate
;
_cell_volume   2469.798
_exptl_crystal_colour 'deep red'
_exptl_crystal_density_diffrn 1.5
_exptl_crystal_description 'rhombus'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.06
_refine_ls_wR_factor_gt 0.06
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 10.772(3)
_cell_length_b 20.458(3)
_cell_length_c 11.938(3)
_cell_angle_alpha 90
_cell_angle_beta 110.15(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
V 1.30
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.032(1) 0.02909(5) 0.25296(8)
O1 O 0.0417(4) -0.0616(2) 0.2283(3)
O2 O 0.1011(4) 0.1122(2) 0.3295(3)
O3 O -0.0324(4) -0.1732(2) 0.1188(4)
O4 O 0.2218(4) 0.0306(2) 0.2205(3)
O5 O -0.0117(4) 0.0607(2) 0.0967(3)
O6 O -0.1140(4) 0.0340(2) 0.2556(3)
N1 N 0.1325(5) 0.0057(2) 0.4302(4)
N2 N 0.1899(5) 0.0568(3) 0.5054(4)
N3 N 0.0850(5) 0.0724(2) 0.0521(4)
C1 C 0.0478(6) -0.1140(3) 0.2965(5)
C2 C 0.0117(6) -0.1753(3) 0.2417(6)
C3 C 0.0203(7) -0.2311(3) 0.3085(7)
C4 C 0.0650(7) -0.2276(3) 0.4312(7)
C5 C 0.1025(7) -0.1683(3) 0.4875(6)
C6 C 0.0941(6) -0.1111(3) 0.4215(5)
C7 C 0.1417(6) -0.0506(3) 0.4818(5)
C8 C -0.0775(9) -0.2319(4) 0.0554(7)
C9 C 0.1678(6) 0.1113(3) 0.4435(5)
C10 C 0.2204(6) 0.1735(3) 0.5046(5)
C11 C 0.2665(7) 0.1767(3) 0.6300(6)
C12 C 0.3175(8) 0.2328(4) 0.6863(7)
C13 C 0.3307(8) 0.2880(4) 0.6232(8)
C14 C 0.2851(8) 0.2850(4) 0.5008(7)
C15 C 0.2282(7) 0.2286(3) 0.4416(6)
C16 C 0.2061(6) 0.0548(3) 0.1207(5)
C17 C 0.3196(6) 0.0676(3) 0.0788(5)
C18 C 0.3027(7) 0.0733(3) -0.0431(5)
C19 C 0.4142(9) 0.0845(4) -0.0739(7)
C20 C 0.5352(8) 0.0895(4) 0.0095(8)
C21 C 0.5542(8) 0.0836(4) 0.1301(8)
C22 C 0.4440(7) 0.0726(3) 0.1632(6)
Cl1 Cl 0.1251(3) 0.3583(1) 0.2183(2)
Cl2 Cl 0.0308(2) 0.4074(1) -0.0216(2)
C23 C 0.0539(8) 0.4230(4) 0.1270(7)
H1 H 0.10970 0.46010 0.15200
H2 H -0.02950 0.43200 0.13420
H3 H -0.00470 -0.27210 0.26980
H4 H 0.07010 -0.26610 0.47710
H5 H 0.13450 -0.16630 0.57220
H6 H 0.18310 -0.05200 0.56600
H7 H -0.14990 -0.24860 0.07480
H8 H -0.10500 -0.22360 -0.02790
H9 H -0.00780 -0.26310 0.07660
H10 H 0.26160 0.13920 0.67510
H11 H 0.34510 0.23470 0.77080
H12 H 0.37020 0.32680 0.66380
H13 H 0.29280 0.32220 0.45610
H14 H 0.19430 0.22790 0.35690
H15 H 0.21750 0.06970 -0.10260
H16 H 0.40460 0.08880 -0.15570
H17 H 0.60930 0.09720 -0.01460
H18 H 0.64000 0.08690 0.18850
H19 H 0.45480 0.06860 0.24530
H20 H 0.06570 0.09670 -0.02700
#END

data_CSD_CIF_CIHYUN
_audit_creation_date 2000-03-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CIHYUN
_chemical_formula_sum 'C18 H23 N2 O7 V1'
_chemical_formula_moiety
;
C17 H19 N2 O6 V1,C1 H4 O1
;
_journal_coden_Cambridge 580
_journal_volume 17
_journal_year 1998
_journal_page_first 3595
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Shan Gao"
"Zhi-Qiang Weng"
"Shi-Xiong Liu"
_chemical_name_systematic
;
Methanol-methoxy-(o-vanillin benzoylhydrazonato)-oxo-vanadium(v) methanol 
solvate
;
_chemical_name_common
;
Methanol-methoxy-(3-methoxysalicylaldehyde 
benzoylhydrazonato)-oxo-vanadium(v) methanol solvate
;
_cell_volume   2026.902
_exptl_crystal_colour 'deep red'
_exptl_crystal_density_diffrn 1.41
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.053
_refine_ls_wR_factor_gt 0.053
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 13.400(4)
_cell_length_b 7.413(2)
_cell_length_c 20.592(6)
_cell_angle_alpha 90
_cell_angle_beta 97.73(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
V 1.29
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.37919(5) 0.0137(1) 0.29093(4)
O1 O 0.3801(2) -0.1532(4) 0.3571(1)
O2 O 0.3383(2) 0.1029(4) 0.2014(1)
O3 O 0.4404(2) -0.2653(5) 0.4774(1)
O4 O 0.5082(2) 0.0370(4) 0.2826(2)
O5 O 0.4012(3) -0.2467(5) 0.2297(2)
O6 O 0.3533(3) 0.1915(5) 0.3273(2)
O7 O 0.0345(3) -0.2571(5) 0.1433(2)
N1 N 0.2289(3) -0.0715(5) 0.2651(2)
N2 N 0.1836(3) -0.0242(5) 0.2029(2)
C1 C 0.3105(3) -0.2159(6) 0.3921(2)
C2 C 0.3405(3) -0.2816(6) 0.4551(2)
C3 C 0.2701(4) -0.3570(7) 0.4907(2)
C4 C 0.1695(4) -0.3649(7) 0.4640(2)
C5 C 0.1383(3) -0.2985(7) 0.4030(2)
C6 C 0.2089(3) -0.2231(6) 0.3661(2)
C7 C 0.1741(3) -0.1599(6) 0.3005(2)
C8 C 0.4715(4) -0.3091(9) 0.5448(3)
C9 C 0.2480(3) 0.0698(6) 0.1744(2)
C10 C 0.2160(4) 0.1422(6) 0.1078(2)
C11 C 0.1171(4) 0.1342(7) 0.0781(2)
C12 C 0.0914(4) 0.1944(8) 0.0154(3)
C13 C 0.1626(5) 0.2656(8) -0.0197(3)
C14 C 0.2609(5) 0.2772(8) 0.0099(3)
C15 C 0.2882(4) 0.2160(7) 0.0732(2)
C16 C 0.5729(4) 0.1861(9) 0.2865(3)
C17 C 0.3696(6) -0.4242(8) 0.2344(4)
C18 C 0.0761(5) -0.422(1) 0.1281(3)
H1 H 0.29090 -0.40330 0.53340
H2 H 0.12180 -0.41730 0.48860
H3 H 0.06910 -0.30320 0.38540
H4 H 0.10650 -0.18560 0.28250
H5 H 0.45500 -0.43120 0.55240
H6 H 0.54220 -0.29280 0.55480
H7 H 0.43790 -0.23250 0.57180
H8 H 0.06670 0.08630 0.10150
H9 H 0.02330 0.18710 -0.00430
H10 H 0.14420 0.30600 -0.06340
H11 H 0.31060 0.32790 -0.01350
H12 H 0.35620 0.22450 0.09310
H13 H 0.63840 0.14780 0.27990
H14 H 0.54850 0.27140 0.25380
H15 H 0.57570 0.24010 0.32860
H16 H 0.30520 -0.42610 0.24870
H17 H 0.36580 -0.48050 0.19270
H18 H 0.41640 -0.48750 0.26500
H19 H 0.08680 -0.49530 0.16630
H20 H 0.03130 -0.48180 0.09530
H21 H 0.13860 -0.40170 0.11220
H22 H 0.44070 -0.24460 0.20280
H23 H 0.09600 -0.17440 0.16090
#END

data_CSD_CIF_COBNUC
_audit_creation_date 2000-03-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD COBNUC
_chemical_formula_sum 'C15 H14 O3'
_chemical_formula_moiety
;
C15 H14 O3
;
_journal_coeditor_code "IUCr FR1220"
_journal_coden_Cambridge 591
_journal_volume 55
_journal_year 1999
_journal_page_first 2140
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"R.E.Gerkin"
_chemical_name_systematic
;
4-Benzyloxy-3-methoxybenzaldehyde
;
_chemical_name_common
;
Vanillin benzyl ether
;
_cell_volume   1295.330
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.242
_exptl_crystal_description 'cut chunk'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 13.035(1)
_cell_length_b 11.600(1)
_cell_length_c 8.668(1)
_cell_angle_alpha 90
_cell_angle_beta 81.230(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.0220(1) 1.1099(1) 0.8775(1)
O2 O 0.24600(9) 1.1693(1) 0.3717(1)
O3 O 0.26831(9) 0.96941(9) 0.2481(1)
C1 C 0.0725(1) 1.0037(2) 0.6668(2)
C2 C 0.1253(1) 1.0982(1) 0.5926(2)
C3 C 0.1913(1) 1.0836(1) 0.4553(2)
C4 C 0.2051(1) 0.9727(1) 0.3879(2)
C5 C 0.1546(1) 0.8793(1) 0.4632(2)
C6 C 0.0879(1) 0.8955(2) 0.6024(2)
C7 C -0.0025(2) 1.0194(2) 0.8094(2)
C8 C 0.2418(2) 1.2810(2) 0.4392(2)
C9 C 0.2869(1) 0.8582(1) 0.1749(2)
C10 C 0.3486(1) 0.8781(1) 0.0163(2)
C11 C 0.4533(1) 0.8535(2) -0.0126(2)
C12 C 0.5101(1) 0.8732(2) -0.1586(2)
C13 C 0.4620(2) 0.9170(2) -0.2756(2)
C14 C 0.3576(2) 0.9409(2) -0.2481(2)
C15 C 0.3016(1) 0.9209(2) -0.1026(2)
H1 H -0.040(1) 0.945(1) 0.852(2)
H2 H 0.11510 1.17520 0.63910
H3 H 0.16580 0.80180 0.41870
H4 H 0.05130 0.82930 0.65530
H5 H 0.26290 1.27680 0.54280
H6 H 0.17070 1.31070 0.44880
H7 H 0.28880 1.33260 0.37240
H8 H 0.32610 0.80920 0.23730
H9 H 0.22070 0.82100 0.16490
H10 H 0.48770 0.82180 0.07090
H11 H 0.58450 0.85580 -0.17810
H12 H 0.50210 0.93140 -0.37900
H13 H 0.32300 0.97210 -0.33180
H14 H 0.22700 0.93750 -0.08390
#END

data_CSD_CIF_ELUSIN
_audit_creation_date 2004-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ELUSIN
_database_code_depnum_ccdc_archive 'CCDC 222631'
_chemical_formula_sum 'C38 H48 Dy2 N6 O19'
_chemical_formula_moiety
;
C38 H44 Dy2 N4 O11 2+,2(N1 O3 1-),2(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 42
_journal_year 2003
_journal_page_first 6556
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"J.-P.Costes"
"F.Dahan"
"F.Nicodeme"
_chemical_name_systematic
;
(μ₂-tris(2-(3-Methoxy-2-oxybenzylideneamino)ethyl)amine)-diaqua-(o-vanillin
)-di-dysprosium(iii) dinitrate dihydrate
;
_cell_volume  21168.240
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.72
_exptl_crystal_description 'parallelepiped'
_exptl_crystal_preparation 'methanol/ethanol'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0248
_refine_ls_wR_factor_gt 0.0248
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -1/3+x,1/3+y,1/3+z
5 -1/3-y,1/3+x-y,1/3+z
6 -1/3-x+y,1/3-x,1/3+z
7 1/3+x,-1/3+y,-1/3+z
8 -1/3+y,1/3-x+y,1/3-z
9 -1/3+x-y,1/3+x,1/3-z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 1/3-x,-1/3-y,-1/3-z
14 1/3+y,-1/3-x+y,-1/3-z
15 1/3+x-y,-1/3+x,-1/3-z
16 -1/3-x,1/3-y,1/3-z
17 1/3-y,-1/3+x-y,-1/3+z
18 1/3-x+y,-1/3-x,-1/3+z
_cell_length_a 23.847(3)
_cell_length_b 23.847(3)
_cell_length_c 42.982(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 18
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Dy 1.75
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.00831(1) 0.34094(1) 0.35657(0)
Dy2 Dy -0.08219(1) 0.28853(1) 0.42589(0)
O1 O -0.09555(12) 0.31639(12) 0.37588(5)
O2 O -0.02906(12) 0.41961(12) 0.34060(6)
O3 O 0.01069(12) 0.38138(11) 0.40703(6)
O4 O 0.09961(14) 0.45482(14) 0.36735(6)
O5 O -0.04316(12) 0.24790(12) 0.38732(6)
O6 O 0.02073(13) 0.24751(13) 0.33779(6)
O7 O 0.06108(14) 0.37737(13) 0.31224(6)
O8 O -0.06893(13) 0.28623(13) 0.31653(6)
O9 O 0.10371(15) 0.34059(15) 0.37806(7)
H1 H 0.1292(19) 0.3422(19) 0.3597(9)
H2 H 0.0861(19) 0.295(2) 0.3860(9)
O10 O 0.16193(13) 0.43342(13) 0.27425(6)
O11 O -0.00153(15) 0.29852(15) 0.45958(7)
H3 H 0.0374(19) 0.3374(19) 0.4671(8)
H4 H -0.0232(18) 0.2768(19) 0.4784(8)
N1 N -0.19652(15) 0.25167(15) 0.41715(7)
N2 N -0.08259(15) 0.37994(15) 0.45258(7)
N3 N -0.11462(15) 0.17483(15) 0.44005(7)
N4 N -0.15496(15) 0.24976(15) 0.47693(7)
C1 C -0.11963(19) 0.35617(19) 0.37219(9)
C2 C -0.08738(19) 0.40856(19) 0.35220(9)
C3 C -0.11457(18) 0.44658(19) 0.34461(9)
H5 H -0.09270 0.48190 0.33140
C4 C -0.17453(19) 0.43166(19) 0.35677(8)
H6 H -0.19290 0.45680 0.35150
C5 C -0.20713(19) 0.37915(18) 0.37675(8)
H7 H -0.24710 0.36940 0.38500
C6 C -0.17979(18) 0.34109(19) 0.38444(9)
C7 C -0.21786(19) 0.28351(18) 0.40224(9)
H8 H -0.26220 0.26780 0.40300
C8 C 0.03602(19) 0.44614(19) 0.41073(9)
C9 C 0.08902(18) 0.48368(17) 0.39151(8)
C10 C 0.12441(19) 0.55008(19) 0.39535(9)
H9 H 0.15980 0.57500 0.38260
C11 C 0.10698(18) 0.57966(19) 0.41839(8)
H10 H 0.13070 0.62440 0.42090
C12 C 0.05458(19) 0.54289(19) 0.43757(8)
H11 H 0.04320 0.56280 0.45300
C13 C 0.01869(19) 0.47569(19) 0.43376(9)
C14 C -0.03727(18) 0.43965(19) 0.45432(9)
H12 H -0.04050 0.46310 0.47090
C15 C -0.04086(18) 0.19217(18) 0.38200(8)
C16 C -0.00885(19) 0.19353(18) 0.35501(8)
C17 C -0.00265(19) 0.14039(18) 0.34650(9)
H13 H 0.01880 0.14140 0.32830
C18 C -0.02874(18) 0.08610(19) 0.36540(8)
H14 H -0.02470 0.05060 0.35980
C19 C -0.0608(2) 0.0844(2) 0.39257(9)
H15 H -0.07820 0.04780 0.40520
C20 C -0.06687(19) 0.1376(2) 0.40101(9)
C21 C -0.10492(18) 0.13122(19) 0.42820(9)
H16 H -0.12450 0.09130 0.43820
C22 C -0.24292(19) 0.19749(19) 0.43743(8)
H17 H -0.28690 0.18780 0.43340
H18 H -0.24030 0.15880 0.43340
C23 C -0.22463(18) 0.21892(19) 0.47009(8)
H19 H -0.23910 0.24930 0.47520
H20 H -0.24760 0.18160 0.48360
C24 C -0.13331(18) 0.36501(18) 0.47653(9)
H21 H -0.17280 0.35790 0.46650
H22 H -0.11890 0.40160 0.49050
C25 C -0.14719(19) 0.30445(18) 0.49522(9)
H23 H -0.11200 0.31630 0.50980
H24 H -0.18640 0.29070 0.50730
C26 C -0.14788(19) 0.15326(18) 0.47109(8)
H25 H -0.13280 0.12670 0.48100
H26 H -0.19390 0.12590 0.46740
C27 C -0.13851(19) 0.20628(18) 0.49381(8)
H27 H -0.16660 0.18770 0.51170
H28 H -0.09400 0.22990 0.50100
C28 C 0.04859(19) 0.37146(18) 0.28148(9)
C29 C 0.1021(2) 0.4019(2) 0.26160(9)
C30 C 0.09409(19) 0.40233(18) 0.22937(9)
H29 H 0.12900 0.42490 0.21600
C31 C 0.02896(18) 0.36592(17) 0.21828(8)
H30 H 0.02200 0.36660 0.19700
C32 C -0.02448(19) 0.32965(19) 0.23709(8)
H31 H -0.06570 0.30330 0.22890
C33 C -0.01273(19) 0.3351(2) 0.26847(8)
C34 C -0.06818(19) 0.29320(19) 0.28863(8)
H32 H -0.10770 0.26900 0.27860
C35 C 0.00681(19) 0.47448(19) 0.31953(9)
H33 H 0.04630 0.47620 0.31330
H34 H 0.01670 0.51390 0.33000
H35 H -0.01910 0.46920 0.30150
C36 C 0.15953(18) 0.48891(19) 0.34831(9)
H36 H 0.15830 0.46070 0.33210
H37 H 0.19660 0.50100 0.36130
H38 H 0.16230 0.52710 0.33930
C37 C 0.0509(2) 0.2459(2) 0.30844(9)
H39 H 0.07010 0.28760 0.29870
H40 H 0.01860 0.21410 0.29490
H41 H 0.08380 0.23480 0.31240
C38 C 0.21710(18) 0.46014(19) 0.25214(9)
H42 H 0.25710 0.48140 0.26350
H43 H 0.21440 0.49070 0.23860
H44 H 0.21550 0.42560 0.24000
O12 O 0.17919(16) 0.41828(15) 0.42370(7)
H45 H 0.154(2) 0.392(2) 0.4075(9)
H46 H 0.1525(19) 0.4152(19) 0.4421(9)
O13 O 0.27383(15) 0.53886(16) 0.43026(7)
H47 H 0.241(2) 0.495(2) 0.4272(9)
H48 H 0.2864(19) 0.562(2) 0.4117(9)
N5 N 0.09003(17) 0.44612(17) 0.49306(8)
O14 O 0.03664(15) 0.42506(14) 0.50477(6)
O15 O 0.10116(14) 0.41014(14) 0.47688(7)
O16 O 0.13040(14) 0.50329(14) 0.49466(6)
N6 N 0.33330 0.66670 0.78948(14)
O17 O 0.35894(13) 0.72554(13) 0.79114(6)
N7 N 0.33330 0.66670 0.37221(13)
O18 O 0.32323(13) 0.61023(13) 0.37449(6)
N8 N 0.33330 0.66670 0.12794(14)
O19 O 0.36916(13) 0.64301(14) 0.12623(7)
O17A* O 0.27446(13) 0.63340(13) 0.79114(6)
O17B* O 0.36660(13) 0.64106(13) 0.79114(6)
O18A* O 0.38977(13) 0.71300(13) 0.37449(6)
O18B* O 0.28700(13) 0.67677(13) 0.37449(6)
O19A* O 0.35699(13) 0.72615(14) 0.12623(7)
O19B* O 0.27385(13) 0.63084(14) 0.12623(7)
#END

data_CSD_CIF_IZEROU
_audit_creation_date 2004-11-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IZEROU
_chemical_formula_sum 'C16 H18 Ni1 O8'
_chemical_formula_moiety
;
C16 H18 Ni1 O8
;
_journal_coden_Cambridge 1038
_journal_volume 20
_journal_year 2002
_journal_page_first 52
_journal_name_full 'Guangxi Shifan Daxue Xuebao Ziran Kexueban(Chin.)(J.Guangxi Normal University) '
loop_
_publ_author_name
"Cui-Ling Lan"
"Shu-Hua Zhang"
"Fan Zhong"
"Yi-Min Jiang"
_chemical_name_systematic
;
Diaqua-bis(3-methoxy-4-oxy-benzaldehyde-O,O')-nickel(ii)
;
_chemical_name_common
;
Diaqua-bis(vanillinato)-nickel(ii)
;
_cell_volume   1714.526
_exptl_crystal_density_diffrn 1.538
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.036
_refine_ls_wR_factor_gt 0.036
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 21.827(3)
_cell_length_b 10.5039(16)
_cell_length_c 7.7393(12)
_cell_angle_alpha 90
_cell_angle_beta 104.924(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Ni 1.50
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.4694(1) 0.1653(1) 0.0476(1)
O1 O 0.4099(1) 0.0315(2) 0.0880(3)
O2 O 0.1520(1) 0.4156(3) -0.4983(3)
O3 O 0.5312(1) 0.0274(2) 0.0147(3)
O4 O 0.3990(1) 0.3091(2) 0.0419(3)
O5 O 0.4275(1) 0.1835(2) -0.2144(3)
O6 O 0.7873(1) 0.4125(3) 0.5937(3)
O7 O 0.5096(1) 0.1856(2) 0.3068(3)
O8 O 0.5399(1) 0.3098(2) 0.0470(3)
C1 C 0.2565(1) 0.3678(3) -0.3173(5)
C2 C 0.2737(2) 0.3054(3) -0.4547(5)
C3 C 0.3311(2) 0.2411(3) -0.4238(4)
C4 C 0.3753(1) 0.2428(3) -0.2497(3)
C5 C 0.3551(2) 0.3105(3) -0.1118(5)
C6 C 0.2963(1) 0.3754(3) -0.1494(4)
C7 C 0.1924(2) 0.4219(3) -0.3561(5)
C8 C 0.3853(2) 0.3668(4) 0.2007(5)
C9 C 0.6845(2) 0.3649(4) 0.4227(5)
C10 C 0.6425(2) 0.3683(4) 0.2492(5)
C11 C 0.5850(2) 0.3158(3) 0.2178(4)
C12 C 0.5664(2) 0.2464(3) 0.3519(5)
C13 C 0.6056(2) 0.2459(3) 0.5213(4)
C14 C 0.6637(2) 0.3009(4) 0.5566(5)
C15 C 0.7476(2) 0.4174(4) 0.4510(6)
C16 C 0.5515(2) 0.3852(5) -0.0880(5)
#END

data_CSD_CIF_JAPCEJ
_audit_creation_date 2005-10-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JAPCEJ
_database_code_depnum_ccdc_archive 'CCDC 211150'
_chemical_formula_sum 'C22 H21 N3 O7 V1'
_chemical_formula_moiety
;
C22 H17 N3 O5 V1,2(H2 O1)
;
_journal_coden_Cambridge 1003
_journal_volume 35
_journal_year 2005
_journal_page_first 263
_journal_name_full 'J.Chem.Cryst. '
loop_
_publ_author_name
"Tao Xu"
"Lian-Zhi Li"
"Shu-Fang Zhou"
"Guang-Qiang Guo"
"Mei-Ju Niu"
_chemical_name_systematic
;
(1,10-Phenanthroline-N,N')-(o-vanillinglycine-N,O,O')-oxo-vanadium(iv) 
dihydrate
;
_chemical_melting_point 593.15
_cell_volume   1135.026
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.435
_exptl_special_details
;
Melts above 593.15K

;
_exptl_crystal_preparation 'absolute ethanol'
_diffrn_ambient_temperature 293
_refine_special_details
;
One of the water molecules is disordered over three sites.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0779
_refine_ls_wR_factor_gt 0.0779
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.247(3)
_cell_length_b 10.125(4)
_cell_length_c 13.100(5)
_cell_angle_alpha 106.343(6)
_cell_angle_beta 96.042(7)
_cell_angle_gamma 101.726(7)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
V 1.29
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.62065(12) 0.90571(11) 0.73097(8)
N1 N 0.5546(5) 0.8223(5) 0.5670(4)
N2 N 0.7689(5) 0.7470(5) 0.7234(4)
N3 N 0.7107(6) 0.9299(5) 0.8942(4)
O1 O 0.4612(5) 0.7334(4) 0.7213(3)
O2 O 0.2895(7) 0.5463(6) 0.6122(4)
O3 O 0.8024(4) 1.0167(4) 0.7052(3)
O4 O 1.0439(5) 1.2154(5) 0.7274(3)
O5 O 0.5300(5) 1.0240(4) 0.7646(3)
O6 O 0.4323(8) 0.6230(8) 0.9135(7)
O7 O 0.5802(12) 0.4113(12) 0.9338(8)
O8 O 0.639(3) 0.362(2) 0.7900(15)
O9 O 0.5398(17) 0.4594(17) 0.7270(12)
C1 C 0.3888(8) 0.6531(8) 0.6265(6)
C2 C 0.4310(7) 0.6965(6) 0.5308(5)
H1 H 0.46030 0.61980 0.48080
H2 H 0.34560 0.71620 0.49350
C3 C 0.6024(7) 0.8800(7) 0.4980(5)
H3 H 0.54930 0.84260 0.42770
C4 C 0.7304(6) 0.9974(6) 0.5185(5)
C5 C 0.8249(7) 1.0561(6) 0.6194(5)
C6 C 0.9568(7) 1.1626(7) 0.6282(5)
C7 C 0.9849(8) 1.2075(7) 0.5414(6)
H4 H 1.06950 1.27970 0.54940
C8 C 0.8911(8) 1.1486(8) 0.4421(6)
H5 H 0.91400 1.17970 0.38400
C9 C 0.7665(8) 1.0458(7) 0.4301(5)
H6 H 0.70340 1.00610 0.36340
C10 C 1.1916(7) 1.2977(7) 0.7399(6)
H7 H 1.23850 1.32680 0.81430
H8 H 1.18850 1.38010 0.71800
H9 H 1.24800 1.24210 0.69600
C11 C 0.7993(7) 0.6541(7) 0.6395(5)
H10 H 0.75020 0.64520 0.57130
C12 C 0.8974(8) 0.5702(8) 0.6451(6)
H11 H 0.91520 0.50920 0.58260
C13 C 0.9676(9) 0.5779(9) 0.7431(7)
H12 H 1.03460 0.52200 0.74850
C14 C 0.9396(8) 0.6690(8) 0.8355(6)
C15 C 0.8397(7) 0.7510(7) 0.8229(5)
C16 C 0.8059(7) 0.8502(7) 0.9131(5)
C17 C 0.8725(8) 0.8593(8) 1.0190(5)
C18 C 0.8358(10) 0.9558(10) 1.1033(6)
H13 H 0.87510 0.96490 1.17400
C19 C 0.7413(10) 1.0396(9) 1.0846(6)
H14 H 0.71960 1.10650 1.14200
C20 C 0.6791(8) 1.0221(7) 0.9788(5)
H15 H 0.61340 1.07660 0.96650
C21 C 1.0078(9) 0.6838(10) 0.9439(7)
H16 H 1.07520 0.63010 0.95460
C22 C 0.9740(9) 0.7753(10) 1.0297(7)
H17 H 1.01950 0.78310 1.09860
H18 H 0.50490 0.57860 0.89670
H19 H 0.47550 0.71080 0.96140
H20 H 0.55440 0.45830 0.88680
H21 H 0.65370 0.36810 0.90860
#END

data_CSD_CIF_KOMGAU
_audit_creation_date 2000-07-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KOMGAU
_database_code_depnum_ccdc_archive 'CCDC 145524'
_chemical_formula_sum 'C26 H44 N6 Ni1 O8 S2'
_chemical_formula_moiety
;
C18 H20 N6 Ni1 O4 S2,4(C2 H6 O1)
;
_journal_coeditor_code "IUCr OS1098"
_journal_coden_Cambridge 591
_journal_volume 56
_journal_year 2000
_journal_page_first 549
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"N.T.Akinchan"
"U.Abram"
_chemical_name_systematic
;
bis(4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazonato-N,S)-nickel(ii) 
ethanol solvate
;
_chemical_name_common
;
bis(vanillin thiosemicarbazonato)-nickel(ii) ethanol solvate
;
_cell_volume    822.791
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.396
_exptl_crystal_description 'column'
_diffrn_ambient_temperature 203
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0521
_refine_ls_wR_factor_gt 0.0521
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 6.894(1)
_cell_length_b 10.675(1)
_cell_length_c 11.878(2)
_cell_angle_alpha 73.19(1)
_cell_angle_beta 79.75(1)
_cell_angle_gamma 84.91(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.50
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.00000 0.00000 0.00000
S1 S -0.28664(9) 0.10377(6) -0.00553(7)
N1 N -0.3298(4) 0.3510(2) 0.0016(2)
H1 H -0.29420 0.42110 0.01460
H2 H -0.44180 0.35130 -0.02260
N2 N -0.0440(3) 0.2462(2) 0.0556(2)
N3 N 0.0624(3) 0.1260(2) 0.07254(19)
C1 C -0.2123(4) 0.2426(3) 0.0189(2)
C2 C 0.1939(4) 0.1084(3) 0.1424(2)
H3 H 0.27220 0.03100 0.14700
C3 C 0.2413(4) 0.1870(3) 0.2145(2)
C4 C 0.1361(5) 0.2972(3) 0.2372(3)
H4 H 0.02520 0.33090 0.20050
C5 C 0.1953(5) 0.3568(3) 0.3142(3)
H5 H 0.12210 0.43010 0.33010
C6 C 0.3580(5) 0.3114(3) 0.3675(3)
C7 C 0.4665(4) 0.2024(3) 0.3456(2)
C8 C 0.4074(4) 0.1404(3) 0.2710(2)
H6 H 0.47930 0.06560 0.25760
C9 C 0.7436(5) 0.0548(4) 0.3817(3)
H7 H 0.85090 0.03740 0.42780
H8 H 0.79720 0.07410 0.29760
H9 H 0.66340 -0.02140 0.40470
O1 O 0.6250(3) 0.1645(2) 0.4040(2)
O2 O 0.4162(3) 0.3694(2) 0.4439(2)
H10 H 0.33910 0.43200 0.45070
O3 O 0.2447(4) 0.5963(3) 0.4781(2)
H11 H 0.34380 0.63490 0.47860
C10 C 0.1401(9) 0.6738(5) 0.3870(6)
H12 H 0.21100 0.66700 0.30970
H13 H 0.00980 0.63770 0.39860
C11 C 0.1159(10) 0.8033(5) 0.3840(5)
H14 H 0.04480 0.84980 0.31970
H15 H 0.24410 0.84040 0.37110
H16 H 0.04160 0.81140 0.45920
O4 O 0.2661(3) 0.4154(2) 0.9294(2)
H17 H 0.17660 0.36730 0.97100
C12 C 0.2732(7) 0.4209(4) 0.8080(3)
H18 H 0.37710 0.47970 0.75980
H19 H 0.14750 0.45920 0.78350
C13 C 0.3105(8) 0.2937(5) 0.7814(4)
H20 H 0.31360 0.30620 0.69690
H21 H 0.20620 0.23540 0.82650
H22 H 0.43630 0.25570 0.80340
S1A S 0.28664(9) -0.10377(6) 0.00553(7)
C1A C 0.2123(4) -0.2426(3) -0.0189(2)
N1A N 0.3298(4) -0.3510(2) -0.0016(2)
H1A H 0.29420 -0.42110 -0.01460
H2A H 0.44180 -0.35130 0.02260
N2A N 0.0440(3) -0.2462(2) -0.0556(2)
N3A N -0.0624(3) -0.1260(2) -0.07254(19)
C2A C -0.1939(4) -0.1084(3) -0.1424(2)
H3A H -0.27220 -0.03100 -0.14700
C3A C -0.2413(4) -0.1870(3) -0.2145(2)
C4A C -0.1361(5) -0.2972(3) -0.2372(3)
H4A H -0.02520 -0.33090 -0.20050
C5A C -0.1953(5) -0.3568(3) -0.3142(3)
H5A H -0.12210 -0.43010 -0.33010
C6A C -0.3580(5) -0.3114(3) -0.3675(3)
C7A C -0.4665(4) -0.2024(3) -0.3456(2)
C8A C -0.4074(4) -0.1404(3) -0.2710(2)
H6A H -0.47930 -0.06560 -0.25760
O1A O -0.6250(3) -0.1645(2) -0.4040(2)
C9A C -0.7436(5) -0.0548(4) -0.3817(3)
H7A H -0.85090 -0.03740 -0.42780
H8A H -0.79720 -0.07410 -0.29760
H9A H -0.66340 0.02140 -0.40470
O2A O -0.4162(3) -0.3694(2) -0.4439(2)
H10A H -0.33910 -0.43200 -0.45070
#END

data_CSD_CIF_MAMKOB
_audit_creation_date 2005-08-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MAMKOB
_database_code_depnum_ccdc_archive 'CCDC 211151'
_chemical_formula_sum 'C20 H24 Cu1 N2 O6'
_chemical_formula_moiety
;
C20 H24 Cu1 N2 O6
;
_journal_coden_Cambridge 525
_journal_volume 99
_journal_year 2005
_journal_page_first 1076
_journal_name_full 'J.Inorg.Biochem. '
loop_
_publ_author_name
"Lian-Zhi Li"
"Chao Zhao"
"Tao-Xu"
"Hai-Wei Ji"
"Yan-Hong Yu"
"Guang-Qiang Guo"
"Hui Chao"
_chemical_name_systematic
;
bis(2-(o-Vanillinamino)-1-hydroxyethane)-copper(ii)
;
_cell_volume    955.459
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.571
_exptl_crystal_preparation 'methanol'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0393
_refine_ls_wR_factor_gt 0.0393
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.819(4)
_cell_length_b 10.794(5)
_cell_length_c 11.350(5)
_cell_angle_alpha 70.262(6)
_cell_angle_beta 70.816(6)
_cell_angle_gamma 78.360(6)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.78421(5) -0.01031(3) 0.99240(4)
N1 N 0.9012(3) -0.1597(2) 0.9208(2)
N2 N 0.6491(3) 0.1488(2) 1.0377(2)
O1 O 0.6232(3) -0.1186(2) 1.1196(2)
O2 O 0.3821(3) -0.2231(2) 1.3219(2)
O3 O 0.9105(3) -0.1572(2) 0.6556(2)
H1 H 0.88260 -0.11920 0.58900
O4 O 0.9519(3) 0.0952(2) 0.8750(2)
O5 O 1.1808(3) 0.1848(2) 0.6616(2)
O6 O 0.3919(3) 0.0127(2) 1.3692(2)
H2 H 0.37740 -0.04840 1.34790
C1 C 0.6190(4) -0.2462(3) 1.1528(3)
C2 C 0.4939(4) -0.3072(3) 1.2616(3)
C3 C 0.4876(4) -0.4430(3) 1.3017(4)
H3 H 0.40640 -0.48130 1.37440
C4 C 0.6023(5) -0.5220(3) 1.2334(4)
H4 H 0.59710 -0.61290 1.26050
C5 C 0.7217(4) -0.4674(3) 1.1275(4)
H5 H 0.79710 -0.52140 1.08230
C6 C 0.7330(4) -0.3290(3) 1.0848(3)
C7 C 0.8627(4) -0.2800(3) 0.9726(3)
H6 H 0.92710 -0.34190 0.93190
C8 C 1.0395(4) -0.1374(3) 0.8032(3)
H7 H 1.10060 -0.22170 0.79750
H8 H 1.10980 -0.08320 0.81010
C9 C 0.9877(4) -0.0704(3) 0.6815(3)
H9 H 0.91410 0.00770 0.69160
H10 H 1.08120 -0.04250 0.60840
C10 C 0.2554(4) -0.2796(4) 1.4325(4)
H11 H 0.18620 -0.21070 1.46570
H12 H 0.30070 -0.34100 1.49900
H13 H 0.19390 -0.32510 1.40730
C11 C 0.9462(4) 0.2239(3) 0.8235(3)
C12 C 1.0714(4) 0.2773(3) 0.7096(3)
C13 C 1.0746(4) 0.4120(3) 0.6563(3)
H14 H 1.15840 0.44520 0.58330
C14 C 0.9554(4) 0.4994(3) 0.7093(4)
H15 H 0.96090 0.59020 0.67320
C15 C 0.8303(4) 0.4516(3) 0.8145(3)
H16 H 0.74900 0.51020 0.84870
C16 C 0.8226(4) 0.3132(3) 0.8724(3)
C17 C 0.6828(4) 0.2693(3) 0.9773(3)
H17 H 0.60780 0.33500 1.00510
C18 C 0.4958(4) 0.1323(3) 1.1416(3)
H18 H 0.43600 0.07290 1.13040
H19 H 0.43130 0.21710 1.13570
C19 C 0.5254(4) 0.0766(3) 1.2747(3)
H20 H 0.62130 0.01390 1.27000
H21 H 0.54390 0.14780 1.30090
C20 C 1.2985(4) 0.2302(3) 0.5411(3)
H22 H 1.36810 0.15600 0.51840
H23 H 1.36120 0.28860 0.54890
H24 H 1.24590 0.27670 0.47430
#END

data_CSD_CIF_NAVLEB
_audit_creation_date 1998-03-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NAVLEB
_chemical_formula_sum 'C31 H30 Cl2 N2 O6 V1'
_chemical_formula_moiety
;
C30 H26 N2 O5 V1,C1 H2 Cl2,H2 O1
;
_journal_coden_Cambridge 155
_journal_volume 267
_journal_year 1998
_journal_page_first 229
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"H.Schmidt"
"D.Rehder"
_chemical_name_systematic
;
(S,S)-Oxo-(N,N'-bis(o-vanillin)-1,2-diphenyl-1,2-diaminoethane)-vanadium(iv) 
dichloromethane solvate monohydrate
;
_cell_volume   1478.934
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.456
_exptl_crystal_description 'plate-like'
_exptl_crystal_preparation 'pentane/dichloromethane'
_diffrn_ambient_temperature 173
_refine_special_details
;
V2 and O6 are both disordered over two sites with occupancies 0.80:0.20.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0544
_refine_ls_wR_factor_gt 0.0544
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 9.734(2)
_cell_length_b 11.833(2)
_cell_length_c 13.720(4)
_cell_angle_alpha 72.03(2)
_cell_angle_beta 83.81(2)
_cell_angle_gamma 80.26(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
V 1.31
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.58502(8) 0.12377(7) 0.43447(6)
O1 O 0.7242(4) 0.1836(4) 0.4009(3)
O2 O 0.5923(5) 0.0197(4) 0.3480(3)
O3 O 0.4364(6) 0.2346(5) 0.3591(4)
O4 O 0.6452(4) -0.0450(4) 0.1814(3)
O5 O 0.3019(5) 0.3847(4) 0.2085(3)
N1 N 0.6385(5) -0.0300(4) 0.5558(3)
N2 N 0.5155(4) 0.1849(4) 0.5582(3)
C1 C 0.6696(5) -0.0850(5) 0.3582(4)
C2 C 0.6985(6) -0.1256(5) 0.2677(4)
C3 C 0.7760(6) -0.2364(5) 0.2736(4)
H1 H 0.7937(6) -0.2624(5) 0.2139(4)
C4 C 0.8286(5) -0.3105(5) 0.3660(4)
H2 H 0.8806(5) -0.3870(5) 0.3692(4)
C5 C 0.8054(6) -0.2735(5) 0.4516(4)
H3 H 0.8437(6) -0.3237(5) 0.5139(4)
C6 C 0.7248(5) -0.1610(5) 0.4492(4)
C7 C 0.6979(5) -0.1311(5) 0.5450(4)
H4 H 0.7270(5) -0.1922(5) 0.6055(4)
C8 C 0.6926(7) -0.0699(7) 0.0861(5)
H5 H 0.6572(50) -0.0018(22) 0.0287(5)
H6 H 0.6578(49) -0.1423(30) 0.0844(19)
H7 H 0.7949(7) -0.0825(50) 0.0802(20)
C9 C 0.3554(6) 0.3261(5) 0.3815(5)
C10 C 0.2803(6) 0.4109(5) 0.2998(4)
C11 C 0.1936(6) 0.5108(5) 0.3151(4)
H8 H 0.1423(6) 0.5651(5) 0.2603(4)
C12 C 0.1815(6) 0.5317(5) 0.4104(5)
H9 H 0.1257(6) 0.6021(5) 0.4197(5)
C13 C 0.2508(6) 0.4497(5) 0.4910(5)
H10 H 0.2379(6) 0.4611(5) 0.5572(5)
C14 C 0.3419(6) 0.3478(5) 0.4761(4)
C15 C 0.4185(5) 0.2744(5) 0.5621(4)
H11 H 0.3977(5) 0.2918(5) 0.6257(4)
C16 C 0.2465(8) 0.4736(7) 0.1196(5)
H12 H 0.1447(9) 0.4899(38) 0.1299(19)
H13 H 0.2704(52) 0.4443(22) 0.0596(9)
H14 H 0.2864(46) 0.5476(18) 0.1085(26)
C17 C 0.6023(5) -0.0154(4) 0.6600(4)
H15 H 0.5052(5) -0.0343(4) 0.6814(4)
C18 C 0.6011(5) 0.1184(5) 0.6477(4)
H16 H 0.6989(5) 0.1354(5) 0.6268(4)
C19 C 0.6977(5) -0.0950(5) 0.7428(4)
C20 C 0.6411(6) -0.1731(5) 0.8281(4)
H17 H 0.5443(6) -0.1790(5) 0.8329(4)
C21 C 0.7245(7) -0.2438(6) 0.9078(4)
H18 H 0.6853(7) -0.2986(6) 0.9660(4)
C22 C 0.8647(7) -0.2333(6) 0.9012(5)
H19 H 0.9219(7) -0.2805(6) 0.9553(5)
C23 C 0.9219(6) -0.1543(6) 0.8159(5)
H20 H 1.0182(6) -0.1468(6) 0.8118(5)
C24 C 0.8384(6) -0.0859(5) 0.7363(4)
H21 H 0.8781(6) -0.0328(5) 0.6772(4)
C25 C 0.5597(5) 0.1529(4) 0.7453(4)
C26 C 0.6482(6) 0.2127(5) 0.7768(4)
H22 H 0.7324(6) 0.2308(5) 0.7374(4)
C27 C 0.6149(7) 0.2464(6) 0.8657(4)
H23 H 0.6773(7) 0.2860(6) 0.8878(4)
C28 C 0.4916(7) 0.2226(6) 0.9220(4)
H24 H 0.4683(7) 0.2471(6) 0.9823(4)
C29 C 0.4025(7) 0.1637(6) 0.8913(4)
H25 H 0.3177(7) 0.1468(6) 0.9304(4)
C30 C 0.4366(6) 0.1284(5) 0.8020(4)
H26 H 0.3749(6) 0.0877(5) 0.7805(4)
V2 V 0.16624(12) -0.08701(11) 0.50943(9)
V3? V 0.2504(2) -0.0318(2) 0.4956(2)
O6 O 0.0428(6) -0.1661(6) 0.5410(4)
O7? O 0.3783(10) 0.0404(9) 0.4792(7)
O8 O 0.1494(5) 0.0177(4) 0.5965(3)
O9 O 0.3158(5) -0.1857(4) 0.5860(3)
O10 O 0.1039(5) 0.0876(4) 0.7623(3)
O11 O 0.4326(6) -0.3429(4) 0.7444(3)
N3 N 0.0923(5) 0.0647(4) 0.3943(3)
N4 N 0.2718(4) -0.1202(4) 0.3798(3)
C31 C 0.0772(5) 0.1265(5) 0.5871(4)
C32 C 0.0543(6) 0.1677(5) 0.6747(4)
C33 C -0.0135(6) 0.2827(5) 0.6677(4)
H27 H -0.0248(6) 0.3101(5) 0.7267(4)
C34 C -0.0652(6) 0.3582(5) 0.5760(4)
H28 H -0.1121(6) 0.4365(5) 0.5724(4)
C35 C -0.0480(6) 0.3187(5) 0.4899(4)
H29 H -0.0847(6) 0.3696(5) 0.4272(4)
C36 C 0.0239(5) 0.2032(5) 0.4947(4)
C37 C 0.0311(5) 0.1670(5) 0.4018(4)
H30 H -0.0120(5) 0.2222(5) 0.3434(4)
C38 C 0.0531(8) 0.1109(7) 0.8568(5)
H31 H 0.0893(49) 0.0435(24) 0.9143(5)
H32 H -0.0492(8) 0.1208(51) 0.8618(20)
H33 H 0.0842(50) 0.1845(29) 0.8592(19)
C39 C 0.3974(5) -0.2803(5) 0.5695(4)
C40 C 0.4647(7) -0.3672(5) 0.6527(5)
C41 C 0.5491(6) -0.4668(5) 0.6394(5)
H34 H 0.5908(6) -0.5256(5) 0.6967(5)
C42 C 0.5744(6) -0.4827(5) 0.5412(5)
H35 H 0.6347(6) -0.5511(5) 0.5320(5)
C43 C 0.5126(5) -0.4004(5) 0.4601(5)
H36 H 0.5299(5) -0.4117(5) 0.3941(5)
C44 C 0.4226(5) -0.2977(5) 0.4717(4)
C45 C 0.3614(5) -0.2143(5) 0.3812(4)
H37 H 0.3893(5) -0.2299(5) 0.3175(4)
C46 C 0.4937(8) -0.4270(6) 0.8328(5)
H38 H 0.4536(44) -0.405(3) 0.8942(6)
H39 H 0.5948(11) -0.4263(37) 0.8268(21)
H40 H 0.4747(52) -0.5075(10) 0.8382(25)
C47 C 0.0815(5) 0.0289(5) 0.3009(4)
H41 H 0.0160(5) -0.0322(5) 0.3203(4)
C48 C 0.2261(5) -0.0368(4) 0.2795(4)
H42 H 0.2916(5) 0.0242(4) 0.2554(4)
C49 C 0.0261(5) 0.1260(5) 0.2075(4)
C50 C -0.1130(6) 0.1360(5) 0.1863(4)
H43 H -0.1727(6) 0.0861(5) 0.2332(4)
C51 C -0.1655(6) 0.2182(6) 0.0972(4)
H44 H -0.2604(6) 0.2240(6) 0.0833(4)
C52 C -0.0792(7) 0.2911(6) 0.0291(4)
H45 H -0.1144(7) 0.3469(6) -0.0321(4)
C53 C 0.0587(6) 0.2830(5) 0.0500(4)
H46 H 0.1175(6) 0.3337(5) 0.0030(4)
C54 C 0.1113(6) 0.2025(5) 0.1379(4)
H47 H 0.2059(6) 0.1986(5) 0.1517(4)
C55 C 0.2258(5) -0.0952(5) 0.1952(4)
C56 C 0.3269(6) -0.0762(6) 0.1151(4)
H48 H 0.3982(6) -0.0303(6) 0.1148(4)
C57 C 0.3237(7) -0.1248(6) 0.0345(5)
H49 H 0.3941(7) -0.1131(6) -0.0199(5)
C58 C 0.2186(7) -0.1900(5) 0.0337(4)
H50 H 0.2161(7) -0.2222(5) -0.0214(4)
C59 C 0.1178(6) -0.2078(6) 0.1131(4)
H51 H 0.0452(6) -0.2521(6) 0.1125(4)
C60 C 0.1213(6) -0.1612(5) 0.1945(4)
H52 H 0.0520(6) -0.1747(5) 0.2495(4)
Cl1 Cl 0.1932(2) 0.4544(2) 0.78108(13)
Cl2 Cl -0.0924(2) 0.5702(2) 0.73864(14)
C61 C 0.0865(9) 0.5900(8) 0.7263(8)
H53 H 0.1156(9) 0.6214(8) 0.6527(8)
H54 H 0.0983(9) 0.6498(8) 0.7606(8)
Cl3 Cl 0.5517(2) 0.5826(2) 0.17289(14)
Cl4 Cl 0.8394(2) 0.4707(2) 0.2073(2)
C62 C 0.6662(10) 0.4478(8) 0.2232(8)
H55 H 0.6412(10) 0.4139(8) 0.2972(8)
H56 H 0.6543(10) 0.3886(8) 0.1883(8)
O12 O 0.2882(5) 0.8656(5) 0.7885(3)
H57 H 0.2362(67) 0.9215(58) 0.7598(47)
H58 H 0.3001(72) 0.8250(66) 0.7537(57)
O13 O 0.4712(6) 0.1856(6) 0.1619(3)
H59 H 0.5254(74) 0.1156(67) 0.2115(56)
H60 H 0.4565(82) 0.2261(71) 0.1856(61)
#END

data_CSD_CIF_NAVLIF
_audit_creation_date 1998-03-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NAVLIF
_chemical_formula_sum 'C32.5 H31 Cl7 N2 O4 V1'
_chemical_formula_moiety
;
C30 H26 Cl2 N2 O4 V1,2.5(C1 H2 Cl2)
;
_journal_coden_Cambridge 155
_journal_volume 267
_journal_year 1998
_journal_page_first 229
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"H.Schmidt"
"D.Rehder"
_chemical_name_systematic
;
(S,S)-trans-Dichloro-(N,N'bis(o-vanillin)-1,2-diphenyl-1,2-diaminoethane)-vana
dium(iv) dichloromethane solvate
;
_cell_volume   1785.159
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.512
_exptl_crystal_description 'plate-like'
_exptl_crystal_preparation 'dichloromethane/pentane'
_diffrn_ambient_temperature 173
_refine_special_details
;
Nine of the ten chlorine atoms in the solvent molecules are disordered with 
occupancies 0.50:0.50, 0.60:0.40 and 0.70:0.30.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0834
_refine_ls_wR_factor_gt 0.0834
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 9.555(6)
_cell_length_b 13.581(5)
_cell_length_c 15.934(9)
_cell_angle_alpha 106.73(4)
_cell_angle_beta 107.00(5)
_cell_angle_gamma 102.79(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
V 1.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.8047(2) 0.49617(11) 0.89217(10)
Cl1 Cl 1.0005(2) 0.6427(2) 1.0260(2)
Cl2 Cl 0.6000(3) 0.3450(2) 0.7703(2)
O1 O 0.6738(7) 0.5734(6) 0.8971(5)
O2 O 0.8993(8) 0.5234(6) 0.8154(5)
O3 O 0.5201(8) 0.7061(5) 0.8629(5)
O4 O 0.9736(9) 0.6163(6) 0.7040(5)
N1 N 0.7399(8) 0.4403(6) 0.9891(5)
N2 N 0.9347(8) 0.3935(6) 0.9091(5)
C1 C 0.5667(10) 0.5827(7) 0.9350(6)
C2 C 0.4867(11) 0.6546(7) 0.9193(6)
C3 C 0.3782(11) 0.6654(8) 0.9584(7)
H1 H 0.3205(11) 0.7121(8) 0.9466(7)
C4 C 0.3521(12) 0.6079(8) 1.0156(7)
H2 H 0.2769(12) 0.6162(8) 1.0425(7)
C5 C 0.4331(10) 0.5403(8) 1.0332(7)
H3 H 0.4155(10) 0.5025(8) 1.0729(7)
C6 C 0.5433(10) 0.5269(8) 0.9923(7)
C7 C 0.6332(11) 0.4607(8) 1.0182(7)
H4 H 0.6119(11) 0.4288(8) 1.0609(7)
C8 C 0.4629(13) 0.7935(8) 0.8593(8)
H5 H 0.4978(83) 0.8253(45) 0.8179(48)
H6 H 0.5024(80) 0.8495(32) 0.9233(12)
H7 H 0.3492(13) 0.7662(15) 0.8343(56)
C9 C 1.0099(10) 0.5006(7) 0.7844(6)
C10 C 1.0492(11) 0.5481(7) 0.7259(6)
C11 C 1.1639(11) 0.5237(8) 0.6930(7)
H8 H 1.1931(11) 0.5559(8) 0.6524(7)
C12 C 1.2346(12) 0.4519(8) 0.7203(8)
H9 H 1.3129(12) 0.4361(8) 0.6987(8)
C13 C 1.1914(12) 0.4043(8) 0.7781(7)
H10 H 1.2390(12) 0.3551(8) 0.7960(7)
C14 C 1.076(1) 0.4283(7) 0.8110(6)
C15 C 1.0342(10) 0.3770(7) 0.8705(7)
H11 H 1.0833(10) 0.3262(7) 0.8832(7)
C16 C 1.0157(13) 0.6714(10) 0.6459(7)
H12 H 0.9473(70) 0.7138(60) 0.6325(54)
H13 H 1.005(10) 0.6176(11) 0.5862(28)
H14 H 1.1236(36) 0.7205(57) 0.6793(28)
C17 C 0.8388(10) 0.3841(7) 1.0334(6)
H15 H 0.9322(10) 0.4422(7) 1.0867(6)
C18 C 0.8954(9) 0.3241(7) 0.9612(6)
H16 H 0.8077(9) 0.2564(7) 0.9146(6)
C19 C 0.7653(11) 0.3092(8) 1.0744(7)
C20 C 0.6404(12) 0.2129(9) 1.0124(9)
H17 H 0.5979(12) 0.1989(9) 0.9465(9)
C21 C 0.5795(13) 0.1386(9) 1.0476(10)
H18 H 0.4970(13) 0.0726(9) 1.006(1)
C22 C 0.6401(15) 0.1615(12) 1.1434(10)
H19 H 0.6003(15) 0.1107(12) 1.168(1)
C23 C 0.7563(14) 0.2563(11) 1.2029(9)
H20 H 0.7957(14) 0.2717(11) 1.2691(9)
C24 C 0.8194(13) 0.332(1) 1.1683(8)
H21 H 0.8996(13) 0.3987(10) 1.2108(8)
C25 C 1.0269(10) 0.2900(7) 1.0095(7)
C26 C 1.1580(11) 0.3667(8) 1.0843(8)
H22 H 1.1659(11) 0.4414(8) 1.1040(8)
C27 C 1.2790(11) 0.3369(9) 1.1315(8)
H23 H 1.3684(11) 0.3913(9) 1.1822(8)
C28 C 1.2699(12) 0.2309(10) 1.1056(9)
H24 H 1.3508(12) 0.2105(10) 1.1394(9)
C29 C 1.1404(14) 0.1517(9) 1.0285(10)
H25 H 1.1364(14) 0.0778(9) 1.0071(10)
C30 C 1.0181(12) 0.1810(8) 0.9834(9)
H26 H 0.9274(12) 0.1261(8) 0.9341(9)
V2 V 0.8092(2) 0.72121(11) 0.41266(10)
Cl3 Cl 0.6498(3) 0.5728(2) 0.2697(2)
Cl4 Cl 0.9683(3) 0.8778(2) 0.5471(2)
O5 O 0.6965(8) 0.6776(6) 0.4768(5)
O6 O 0.9614(8) 0.6609(6) 0.4195(5)
O7 O 0.6372(9) 0.5961(7) 0.5973(6)
O8 O 1.0910(9) 0.5116(6) 0.4372(6)
N3 N 0.6547(9) 0.8032(6) 0.3766(5)
N4 N 0.8964(9) 0.7977(6) 0.3336(5)
C31 C 0.6006(11) 0.7115(8) 0.5156(6)
C32 C 0.5653(11) 0.6674(8) 0.5786(6)
C33 C 0.4596(12) 0.6997(9) 0.6169(7)
H27 H 0.4324(12) 0.6707(9) 0.6598(7)
C34 C 0.3954(13) 0.7742(10) 0.5916(7)
H28 H 0.3264(13) 0.7967(10) 0.6193(7)
C35 C 0.4271(13) 0.8166(9) 0.5286(8)
H29 H 0.3780(13) 0.8653(9) 0.5109(8)
C36 C 0.5351(11) 0.7866(8) 0.4897(7)
C37 C 0.5597(11) 0.8232(7) 0.4184(6)
H30 H 0.5011(11) 0.8666(7) 0.3993(6)
C38 C 0.5961(14) 0.5424(11) 0.6546(9)
H31 H 0.6505(92) 0.4895(60) 0.6581(59)
H32 H 0.4837(21) 0.5042(70) 0.627(4)
H33 H 0.625(11) 0.5960(14) 0.7184(22)
C39 C 1.0516(11) 0.6423(8) 0.3731(6)
C40 C 1.1278(11) 0.5662(8) 0.3836(7)
C41 C 1.2301(12) 0.5508(9) 0.3387(7)
H34 H 1.2826(12) 0.5002(9) 0.3460(7)
C42 C 1.2559(12) 0.6097(9) 0.2828(7)
H35 H 1.3271(12) 0.5991(9) 0.2529(7)
C43 C 1.1802(12) 0.6828(9) 0.2700(7)
H36 H 1.1974(12) 0.7210(9) 0.2305(7)
C44 C 1.0763(11) 0.7008(8) 0.3162(7)
C45 C 1.0029(11) 0.7790(8) 0.3029(7)
H37 H 1.0347(11) 0.8206(8) 0.2688(7)
C46 C 1.1548(15) 0.4273(10) 0.4424(9)
H38 H 1.1087(84) 0.3872(51) 0.4754(61)
H39 H 1.2674(21) 0.4593(12) 0.4772(60)
H40 H 1.1320(98) 0.3772(45) 0.3782(9)
C47 C 0.6586(10) 0.8378(7) 0.2985(6)
H41 H 0.6124(10) 0.7704(7) 0.2394(6)
C48 C 0.8327(11) 0.8848(7) 0.3173(6)
H42 H 0.8822(11) 0.9510(7) 0.3774(6)
C49 C 0.5668(11) 0.9135(7) 0.2817(7)
C50 C 0.6171(13) 1.0222(8) 0.3445(8)
H43 H 0.7141(13) 1.0515(8) 0.3966(8)
C51 C 0.5271(14) 1.0859(8) 0.3311(9)
H44 H 0.5626(14) 1.1598(8) 0.3735(9)
C52 C 0.3846(15) 1.0439(9) 0.2563(9)
H45 H 0.3218(15) 1.0884(9) 0.2486(9)
C53 C 0.3330(15) 0.9366(10) 0.1923(9)
H46 H 0.2366(15) 0.9077(10) 0.1398(9)
C54 C 0.4266(12) 0.8723(8) 0.2073(7)
H47 H 0.3921(12) 0.7986(8) 0.1648(7)
C55 C 0.857(1) 0.9168(8) 0.2397(7)
C56 C 0.9398(13) 1.0234(8) 0.2592(8)
H48 H 0.9854(13) 1.0751(8) 0.3226(8)
C57 C 0.9568(14) 1.0555(10) 0.1851(9)
H49 H 1.0147(14) 1.1288(10) 0.1991(9)
C58 C 0.8917(15) 0.9833(11) 0.0942(10)
H50 H 0.9037(15) 1.0054(11) 0.0446(10)
C59 C 0.8066(12) 0.8758(10) 0.0743(7)
H51 H 0.7596(12) 0.8248(10) 0.0106(7)
C60 C 0.7900(12) 0.8424(9) 0.1462(7)
H52 H 0.7328(12) 0.7688(9) 0.1317(7)
Cl5 Cl 0.8398(15) 0.868(1) 0.8230(9)
Cl6? Cl 0.8405(23) 0.8678(12) 0.8226(15)
Cl7 Cl 1.1448(19) 0.8584(12) 0.9178(12)
Cl8? Cl 1.1392(30) 0.8602(18) 0.9265(21)
C61 C 0.9435(17) 0.7928(11) 0.8728(10)
H53 H 0.9125(17) 0.7823(11) 0.9245(10)
H54 H 0.9163(17) 0.7199(11) 0.8237(10)
Cl9 Cl 0.4775(25) 0.3516(16) 0.3798(16)
Cl10? Cl 0.5030(33) 0.3681(24) 0.3783(23)
Cl11 Cl 0.7994(18) 0.3619(14) 0.4866(10)
Cl12? Cl 0.7769(29) 0.3682(22) 0.5076(16)
C62 C 0.6928(17) 0.4279(11) 0.4288(11)
H55 H 0.7248(17) 0.4344(11) 0.3763(11)
H56 H 0.7153(17) 0.5025(11) 0.4737(11)
Cl13 Cl 0.4044(22) 1.0264(16) 0.7500(16)
Cl14? Cl 0.3431(12) 0.9833(8) 0.7786(7)
Cl15 Cl 0.2416(12) 1.1502(10) 0.8376(9)
Cl16? Cl 0.2632(34) 1.1796(14) 0.8173(21)
C63 C 0.2304(49) 1.0573(33) 0.7351(22)
H57 H 0.2092(49) 1.0868(33) 0.6845(22)
H58 H 0.1431(49) 0.9895(33) 0.7151(22)
Cl17 Cl 0.2993(8) 0.0456(6) 0.4668(5)
Cl18 Cl 0.1371(17) 0.1825(9) 0.5435(7)
Cl19? Cl 0.2383(24) 0.2334(11) 0.5278(12)
C64 C 0.3089(72) 0.1343(43) 0.5497(30)
H59 H 0.3991(72) 0.1981(43) 0.5648(30)
H60 H 0.3323(72) 0.1108(43) 0.6041(30)
Cl20 Cl 0.6914(22) 0.0711(13) 0.7256(10)
Cl21? Cl 0.8019(28) 0.0725(14) 0.7315(11)
Cl22 Cl 0.7818(18) 0.1906(11) 0.6037(9)
Cl23? Cl 0.8774(25) 0.1526(14) 0.6176(14)
C65 C 0.7200(47) 0.0806(24) 0.6256(18)
H61 H 0.7920(47) 0.0399(24) 0.6166(18)
H62 H 0.6190(47) 0.0364(24) 0.5726(18)
#END

data_CSD_CIF_NEDPAO
_audit_creation_date 2006-04-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEDPAO
_database_code_depnum_ccdc_archive 'CCDC 281654'
_chemical_formula_sum 'C16 H18 Cu1 O8'
_chemical_formula_moiety
;
C16 H18 Cu1 O8
;
_journal_coden_Cambridge 644
_journal_volume 60
_journal_year 2005
_journal_page_first 1273
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"B.Kozlevcar"
"M.Humar"
"P.Strauch"
"I.Leban"
_chemical_name_systematic
;
cis-Diaqua-bis(vanillinato)-copper(ii)
;
_chemical_name_common
;
cis-Diaqua-bis(4-formyl-2-methoxyphenolato)-copper(ii)
;
_cell_volume   1746.081
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.529
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0256
_refine_ls_wR_factor_gt 0.0256
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 22.0422(3)
_cell_length_b 10.6891(2)
_cell_length_c 7.6668(1)
_cell_angle_alpha 90
_cell_angle_beta 104.8463(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.33181(2) 0.75000
O1 O 0.06145(6) 0.46601(14) 0.6957(2)
H1 H 0.0510(11) 0.519(2) 0.645(3)
H2 H 0.0967(12) 0.447(2) 0.680(3)
O2 O -0.31611(6) 0.08970(16) 0.1976(2)
O3 O -0.07265(6) 0.18372(12) 0.75583(16)
O4 O -0.04302(5) 0.31492(10) 0.50123(15)
C1 C -0.21466(7) 0.13613(16) 0.3807(2)
C2 C -0.17421(7) 0.12634(15) 0.5544(2)
H3 H -0.18620 0.08080 0.64340
C3 C -0.11671(7) 0.18460(13) 0.5919(2)
C4 C -0.09740(7) 0.25606(14) 0.45998(19)
C5 C -0.13791(8) 0.26155(17) 0.2865(2)
H4 H -0.12590 0.30550 0.19610
C6 C -0.19533(8) 0.20245(18) 0.2487(2)
H5 H -0.22160 0.20700 0.13270
C7 C -0.27749(8) 0.08285(19) 0.3426(3)
H6 H -0.28890 0.04070 0.43550
C8 C -0.08651(13) 0.1181(3) 0.9013(3)
H7 H -0.05290 0.12950 1.00800
H8 H -0.09120 0.03060 0.87250
H9 H -0.12480 0.14970 0.92210
O1B* O -0.06145(6) 0.46601(14) 0.8043(2)
H1B* H -0.0510(11) 0.519(2) 0.855(3)
H2B* H -0.0967(12) 0.447(2) 0.820(3)
O2B* O 0.31611(6) 0.08970(16) 1.3024(2)
O3B* O 0.07265(6) 0.18372(12) 0.74417(16)
O4B* O 0.04302(5) 0.31492(10) 0.99877(15)
C1B* C 0.21466(7) 0.13613(16) 1.1193(2)
C2B* C 0.17421(7) 0.12634(15) 0.9456(2)
H3B* H 0.18620 0.08080 0.85660
C3B* C 0.11671(7) 0.18460(13) 0.9081(2)
C4B* C 0.09740(7) 0.25606(14) 1.04002(19)
C5B* C 0.13791(8) 0.26155(17) 1.2135(2)
H4B* H 0.12590 0.30550 1.30390
C6B* C 0.19533(8) 0.20245(18) 1.2513(2)
H5B* H 0.22160 0.20700 1.36730
C7B* C 0.27749(8) 0.08285(19) 1.1574(3)
H6B* H 0.28890 0.04070 1.06450
C8B* C 0.08651(13) 0.1181(3) 0.5987(3)
H7B* H 0.05290 0.12950 0.49200
H8B* H 0.09120 0.03060 0.62750
H9B* H 0.12480 0.14970 0.57790
#END

data_CSD_CIF_NENVAD
_audit_creation_date 2001-11-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NENVAD
_database_code_depnum_ccdc_archive 'CCDC 165424'
_database_code_depnum_ccdc_journal 1003/5904
_chemical_formula_sum 'C24 H36 N4 Ni1 O8 P2 S2'
_chemical_formula_moiety
;
C24 H36 N4 Ni1 O8 P2 S2
;
_journal_coden_Cambridge 1003
_journal_volume 30
_journal_year 2000
_journal_page_first 463
_journal_name_full 'J.Chem.Cryst. '
loop_
_publ_author_name
"Liangzhong Xu"
"Qingguo Ye"
"Huijing Li"
"Kui Jiao"
"Shusheng Zhang"
_chemical_name_systematic
;
bis(O,O-Diethylthiophosphorylhydrazine o-vanillinato)-nickel(ii)
;
_cell_volume   1579.001
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.458
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'ethyl acetate'
_diffrn_ambient_temperature 293
_refine_special_details
;
One ethyl group is disordered over two sites with occupancies 0.62:0.38.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0425
_refine_ls_wR_factor_gt 0.0425
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 14.805(3)
_cell_length_b 7.9550(16)
_cell_length_c 15.176(3)
_cell_angle_alpha 90
_cell_angle_beta 117.94(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Ni 1.50
O 0.68
P 1.05
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.00000 -0.50000 0.00000
S1 S 0.01352(14) -0.7760(2) 0.33984(11)
P1 P -0.02777(10) -0.56623(19) 0.27163(9)
O1 O -0.1554(2) -0.0995(4) -0.2108(2)
O2 O -0.0743(2) -0.3242(4) -0.07464(19)
O3 O -0.1448(3) -0.5315(6) 0.2047(4)
O4 O 0.0004(3) -0.4055(5) 0.3389(3)
N1 N -0.0130(2) -0.4265(5) 0.1141(2)
N2 N 0.0208(3) -0.5409(5) 0.1944(3)
H1 H 0.07180 -0.60380 0.20410
C1 C -0.1171(3) 0.0008(7) 0.0716(4)
H2 H -0.10730 0.02120 0.13580
C2 C -0.1597(4) 0.1212(6) 0.0007(4)
H3 H -0.17910 0.22330 0.01660
C3 C -0.1747(3) 0.0932(6) -0.0960(4)
H4 H -0.20420 0.17620 -0.14430
C4 C -0.1457(3) -0.0569(6) -0.1197(3)
C5 C -0.1011(3) -0.1833(5) -0.0472(3)
C6 C -0.0875(3) -0.1553(6) 0.0489(3)
C7 C -0.0460(3) -0.2827(6) 0.1237(3)
H5 H -0.04270 -0.25880 0.18520
C8 C -0.1957(4) 0.0235(7) -0.2867(4)
H6 H -0.19880 -0.02100 -0.34690
H7 H -0.15240 0.12110 -0.26630
H8 H -0.26320 0.05420 -0.29860
C9 C -0.2202(10) -0.5863(16) 0.2257(12)
H9 H -0.23770 -0.49560 0.25760
H10 H -0.19330 -0.67810 0.27310
C10 C -0.3104(10) -0.6416(19) 0.1422(11)
H11 H -0.34440 -0.72250 0.16330
H12 H -0.29330 -0.69230 0.09460
H13 H -0.35480 -0.54740 0.11210
C11? C -0.2189(13) -0.620(2) 0.1653(14)
H14? H -0.19600 -0.73530 0.18020
H15? H -0.24680 -0.60530 0.09380
C12? C -0.3071(16) -0.596(3) 0.1907(17)
H16? H -0.29690 -0.66940 0.24500
H17? H -0.37060 -0.62370 0.13340
H18? H -0.30880 -0.48180 0.20960
C13 C 0.1008(6) -0.3841(10) 0.4202(6)
H19 H 0.11570 -0.47910 0.46500
H20 H 0.14940 -0.38660 0.39420
C14 C 0.1162(6) -0.2370(12) 0.4752(5)
H21 H 0.18620 -0.23140 0.52610
H22 H 0.07220 -0.23660 0.50570
H23 H 0.10100 -0.14160 0.43180
O2B* O 0.0743(2) -0.6758(4) 0.07464(19)
C5B* C 0.1011(3) -0.8167(5) 0.0472(3)
C4B* C 0.1457(3) -0.9431(6) 0.1197(3)
O1B* O 0.1554(2) -0.9005(4) 0.2108(2)
C8B* C 0.1957(4) -1.0235(7) 0.2867(4)
H6B* H 0.19880 -0.97900 0.34690
H7B* H 0.15240 -1.12110 0.26630
H8B* H 0.26320 -1.05420 0.29860
C3B* C 0.1747(3) -1.0932(6) 0.0960(4)
C2B* C 0.1597(4) -1.1212(6) -0.0007(4)
C1B* C 0.1171(3) -1.0008(7) -0.0716(4)
H2B* H 0.10730 -1.02120 -0.13580
C6B* C 0.0875(3) -0.8447(6) -0.0489(3)
C7B* C 0.0460(3) -0.7173(6) -0.1237(3)
N1B* N 0.0130(2) -0.5735(5) -0.1141(2)
N2B* N -0.0208(3) -0.4591(5) -0.1944(3)
P1B* P 0.02777(10) -0.43377(19) -0.27163(9)
S1B* S -0.01352(14) -0.2240(2) -0.33984(11)
O3B* O 0.1448(3) -0.4685(6) -0.2047(4)
C9B* C 0.2202(10) -0.4137(16) -0.2257(12)
H9B* H 0.23770 -0.50440 -0.25760
H10B* H 0.19330 -0.32190 -0.27310
C10B* C 0.3104(10) -0.3584(19) -0.1422(11)
H11B* H 0.34440 -0.27750 -0.16330
H12B* H 0.29330 -0.30770 -0.09460
H13B* H 0.35480 -0.45260 -0.11210
O4B* O -0.0004(3) -0.5945(5) -0.3389(3)
C13B* C -0.1008(6) -0.6159(10) -0.4202(6)
H19B* H -0.11570 -0.52090 -0.46500
H20B* H -0.14940 -0.61340 -0.39420
C14B* C -0.1162(6) -0.7630(12) -0.4752(5)
H21B* H -0.18620 -0.76860 -0.52610
H22B* H -0.07220 -0.76340 -0.50570
H23B* H -0.10100 -0.85840 -0.43180
H1B* H -0.07180 -0.39620 -0.20410
H5B* H 0.04270 -0.74120 -0.18520
H3B* H 0.17910 -1.22330 -0.01660
H4B* H 0.20420 -1.17620 0.14430
#END

data_CSD_CIF_ODAWAS
_audit_creation_date 2006-07-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ODAWAS
_database_code_depnum_ccdc_archive 'CCDC 608451'
_chemical_formula_sum 'C16 H16 Cu1 O7'
_chemical_formula_moiety
;
C16 H16 Cu1 O7
;
_journal_coeditor_code "IUCr LH2043"
_journal_coden_Cambridge 1370
_journal_volume 62
_journal_year 2006
_journal_page_first m1074
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"Zhi-Dong Lin"
"Wen Zang"
_chemical_name_systematic
;
Aqua-bis(2-formyl-6-methoxyphenolato-O,O')-copper(ii)
;
_chemical_name_common
;
Aqua-bis(o-vanillin)-copper(ii)
;
_cell_volume   3245.802
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.571
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'ethanol'
_diffrn_ambient_temperature 295
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0381
_refine_ls_wR_factor_gt 0.0381
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 15.2947(12)
_cell_length_b 11.7932(9)
_cell_length_c 17.9949(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.88793(2) 0.46558(3) 0.91640(2)
O1 O 0.98855(12) 0.60175(16) 0.90108(9)
H1 H 0.96440 0.66080 0.88840
H2 H 1.04230 0.58730 0.90830
O2 O 0.86310(12) 0.49126(16) 1.01967(9)
O3 O 0.89248(14) 0.4162(2) 0.81283(11)
O4 O 0.96339(12) 0.34397(14) 0.94654(9)
O5 O 0.79220(14) 0.56553(19) 0.88458(12)
C1 C 0.80905(17) 0.5641(2) 1.04756(15)
C2 C 1.00391(18) 0.2719(2) 0.90487(14)
C3 C 0.80467(17) 0.5756(2) 1.12641(15)
C4 C 0.75146(17) 0.6334(2) 1.00505(16)
C5 C 0.7479(2) 0.6256(3) 0.92677(17)
H3 H 0.70680 0.67190 0.90370
C6 C 0.99767(19) 0.2672(2) 0.82606(15)
C7 C 1.05864(19) 0.1889(2) 0.93986(17)
C8 C 1.1039(2) 0.1110(3) 0.8981(2)
H4 H 1.13920 0.05780 0.92160
O6 O 0.85991(13) 0.50631(18) 1.16397(10)
O7 O 1.05992(15) 0.19723(17) 1.01493(11)
C9 C 0.7489(2) 0.6516(2) 1.15913(18)
H5 H 0.74740 0.65790 1.21060
C10 C 0.9418(2) 0.3410(3) 0.78774(16)
H6 H 0.94140 0.33290 0.73630
C11 C 0.6945(2) 0.7108(3) 1.0410(2)
H7 H 0.65720 0.75570 1.01280
C12 C 0.6938(2) 0.7202(3) 1.1156(2)
H8 H 0.65670 0.77220 1.13840
C13 C 1.1094(3) 0.1156(4) 1.0560(2)
H9 H 1.08750 0.04090 1.04590
H10 H 1.10430 0.13120 1.10820
H11 H 1.16980 0.11990 1.04160
C14 C 0.8549(2) 0.5037(4) 1.24260(16)
H12 H 0.86710 0.57790 1.26200
H13 H 0.89690 0.45070 1.26160
H14 H 0.79720 0.48090 1.25740
C15 C 1.0975(2) 0.1107(3) 0.8207(2)
H15 H 1.12920 0.05800 0.79330
C16 C 1.0462(2) 0.1853(3) 0.78550(18)
H16 H 1.04220 0.18350 0.73390
#END

data_CSD_CIF_OVANIL
_audit_creation_date 1976-08-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OVANIL
_chemical_formula_sum 'C8 H8 O3'
_chemical_formula_moiety
;
C8 H8 O3
;
_journal_coeditor_code "IUCr A13320"
_journal_coden_Cambridge 107
_journal_volume 32
_journal_year 1976
_journal_page_first 1264
_journal_name_full 'Acta Crystallogr.,Sect.B:Struct.Crystallogr.Cryst.Chem. '
loop_
_publ_author_name
"F.Iwasaki"
"I.Tanaka"
"A.Aihara"
_chemical_name_systematic
;
2-Hydroxy-3-methoxybenzaldehyde
;
_chemical_name_common
;
o-Vanillin
;
_chemical_melting_point 322.15
_cell_volume   2948.754
_exptl_crystal_density_diffrn 1.37
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.077
_refine_ls_wR_factor_gt 0.077
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 1/2+x,y,1/2+z
4 1/2+x,1/2+y,z
5 1/4-x,1/4+y,1/4+z
6 1/4-x,3/4+y,3/4+z
7 3/4-x,1/4+y,3/4+z
8 3/4-x,3/4+y,1/4+z
9 1/4+x,1/4-y,1/4+z
10 1/4+x,3/4-y,3/4+z
11 3/4+x,1/4-y,3/4+z
12 3/4+x,3/4-y,1/4+z
13 1/2-x,-y,1/2+z
14 1/2-x,1/2-y,z
15 -x,-y,z
16 -x,1/2-y,1/2+z
_cell_length_a 25.099(6)
_cell_length_b 24.522(6)
_cell_length_c 4.791(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.12750 0.23260 0.39530
C2 C 0.10520 0.18100 0.35050
C3 C 0.06430 0.17380 0.15340
C4 C 0.04760 0.21820 -0.00150
C5 C 0.06960 0.26930 0.04330
C6 C 0.10840 0.27640 0.23430
C7 C 0.16800 0.24120 0.59960
C8 C 0.00750 0.11050 -0.08130
H1 H 0.17300 0.28300 0.67400
H2 H 0.15200 0.16100 0.63200
H3 H 0.01800 0.11400 -0.26200
H4 H 0.00100 0.06200 -0.08200
H5 H -0.03100 0.12300 -0.05900
H6 H 0.01800 0.20900 -0.15700
H7 H 0.05100 0.29400 -0.10500
H8 H 0.12200 0.31500 0.26300
O1 O 0.18780 0.20410 0.73760
O2 O 0.12190 0.13700 0.49760
O3 O 0.04540 0.12180 0.13380
#END

data_CSD_CIF_PACPAL
_audit_creation_date 2005-01-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PACPAL
_database_code_depnum_ccdc_archive 'CCDC 235132'
_chemical_formula_sum 'C62 H100 Cl4 N6 O8 U1'
_chemical_formula_moiety
;
2(C16 H36 N1 1+),Cl4 O2 U1 2-,2(C15 H14 N2 O3)
;
_journal_coden_Cambridge 29
_journal_volume 630
_journal_year 2004
_journal_page_first 1286
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"C.C.Gatto"
"E.S.Lang"
"A.Kupfer"
"A.Hagenbach"
"U.Abram"
_chemical_name_systematic
;
bis(Tetra-n-butylammonium) tetrachloro-dioxo-uranium(vi) 
bis(4-hydroxy-3-methoxybenzaldehyde benzoylhydrazone)
;
_chemical_name_common
;
bis(Tetra-n-butylammonium) tetrachloro-dioxo-uranium(vi) bis(vanillin 
benzoylhydrazone)
;
_cell_volume   3440.306
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.387
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0505
_refine_ls_wR_factor_gt 0.0505
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 11.128(1)
_cell_length_b 11.504(1)
_cell_length_c 27.218(5)
_cell_angle_alpha 90
_cell_angle_beta 99.12(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
U 1.44
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
U1 U 0.76450(2) 0.06764(6) -0.25093(1)
O1 O 0.6830(5) 0.1028(5) -0.3097(2)
O2 O 0.8431(6) 0.0293(6) -0.1911(2)
Cl1 Cl 0.9204(3) 0.2397(3) -0.25743(11)
Cl2 Cl 0.6309(3) 0.2126(2) -0.20418(12)
Cl3 Cl 0.6057(2) -0.1018(2) -0.24398(11)
Cl4 Cl 0.9008(2) -0.0736(3) -0.29674(13)
C1 C 0.9749(8) 0.3319(7) -0.3838(3)
H1 H 0.95640 0.32550 -0.35170
C2 C 1.0522(8) 0.4199(8) -0.3954(4)
H2 H 1.08450 0.47270 -0.37090
C3 C 1.0815(8) 0.4299(7) -0.4425(3)
O3 O 1.1561(7) 0.5186(6) -0.4513(3)
H3 H 1.16710 0.51630 -0.48030
C4 C 1.0308(8) 0.3519(7) -0.4800(3)
O4 O 1.0634(11) 0.3693(10) -0.5255(4)
C5 C 1.0248(13) 0.2949(12) -0.5646(4)
H4 H 1.05920 0.31860 -0.59320
H5 H 0.93760 0.29700 -0.57230
H6 H 1.05090 0.21720 -0.55540
C6 C 0.9542(12) 0.2626(12) -0.4694(6)
H7 H 0.92200 0.20980 -0.49390
C7 C 0.9265(7) 0.2544(7) -0.4203(3)
C8 C 0.8468(8) 0.1628(7) -0.4076(3)
H8 H 0.83440 0.15600 -0.37470
N1 N 0.7944(6) 0.0930(7) -0.4390(3)
N2 N 0.7202(7) 0.0102(7) -0.4220(3)
H9 H 0.71410 0.00650 -0.39100
C9 C 0.6583(7) -0.0637(8) -0.4543(3)
O5 O 0.6648(7) -0.0631(7) -0.4987(3)
C10 C 0.5814(8) -0.1524(7) -0.4329(3)
C11 C 0.4938(10) -0.2087(10) -0.4659(5)
H10 H 0.48510 -0.19170 -0.49970
C12 C 0.4184(11) -0.2906(11) -0.4490(6)
H11 H 0.35960 -0.32820 -0.47160
C13 C 0.4297(11) -0.3159(10) -0.4007(6)
H12 H 0.37750 -0.36970 -0.38970
C14 C 0.5166(13) -0.2637(12) -0.3674(6)
H13 H 0.52620 -0.28440 -0.33400
C15 C 0.5914(11) -0.1796(9) -0.3832(4)
H14 H 0.64840 -0.14140 -0.36000
C16 C 0.4850(9) -0.1496(9) -0.1213(4)
H15 H 0.49230 -0.13100 -0.15400
C17 C 0.4025(9) -0.2369(10) -0.1117(4)
H16 H 0.35720 -0.27690 -0.13800
C18 C 0.3891(9) -0.2626(9) -0.0642(4)
O6 O 0.3123(8) -0.3496(7) -0.0566(3)
H17 H 0.31170 -0.35680 -0.02660
C19 C 0.4588(9) -0.2000(9) -0.0244(3)
O7 O 0.433(1) -0.2326(10) 0.0212(4)
C20 C 0.4998(12) -0.1798(14) 0.0627(5)
H18 H 0.47370 -0.20930 0.09230
H19 H 0.48700 -0.09730 0.06080
H20 H 0.58470 -0.19630 0.06370
C21 C 0.5387(11) -0.1194(12) -0.0342(5)
H21 H 0.58550 -0.08000 -0.00810
C22 C 0.5528(7) -0.0936(7) -0.0837(3)
C23 C 0.6402(8) -0.0066(8) -0.0959(4)
H22 H 0.64450 0.00870 -0.12910
N3 N 0.7103(6) 0.0485(9) -0.0622(3)
N4 N 0.7907(7) 0.1251(7) -0.0794(3)
H23 H 0.79000 0.13370 -0.11090
C24 C 0.8695(8) 0.1856(7) -0.0465(3)
O8 O 0.8671(7) 0.1806(7) -0.0018(2)
C25 C 0.9600(7) 0.2581(7) -0.0667(3)
C26 C 1.0296(9) 0.3320(8) -0.0342(4)
H24 H 1.01800 0.33380 -0.00120
C27 C 1.1162(9) 0.4039(9) -0.0493(4)
H25 H 1.16180 0.45300 -0.02640
C28 C 1.1355(9) 0.4032(9) -0.0974(5)
H26 H 1.19530 0.45050 -0.10710
C29 C 1.0653(12) 0.3315(10) -0.1323(4)
H27 H 1.07490 0.33280 -0.16560
C30 C 0.9802(9) 0.2578(8) -0.1156(4)
H28 H 0.93580 0.20690 -0.13810
N5 N 0.2859(7) 0.0990(8) -0.3382(4)
C31 C 0.4016(11) 0.1734(11) -0.3364(6)
H29 H 0.45040 0.16440 -0.30380
H30 H 0.44850 0.14270 -0.36060
C32 C 0.3818(14) 0.2984(14) -0.3461(8)
H31 H 0.33320 0.32980 -0.32270
H32 H 0.33670 0.30880 -0.37940
C33 C 0.5025(17) 0.3662(15) -0.3416(8)
H33 H 0.48730 0.44830 -0.33740
H34 H 0.55770 0.33950 -0.31260
C34 C 0.556(2) 0.349(2) -0.3852(7)
H35 H 0.63100 0.39210 -0.38230
H36 H 0.50140 0.37550 -0.41380
H37 H 0.57290 0.26780 -0.38880
C35 C 0.3281(12) -0.0209(12) -0.3229(7)
H38 H 0.37210 -0.01730 -0.28920
H39 H 0.38530 -0.04580 -0.34430
C36 C 0.2302(12) -0.1126(12) -0.3247(6)
H40 H 0.15670 -0.07650 -0.31690
H41 H 0.21220 -0.14310 -0.35830
C37 C 0.2638(15) -0.2094(14) -0.2901(9)
H42 H 0.27350 -0.18050 -0.25620
H43 H 0.34140 -0.24100 -0.29560
C38 C 0.171(2) -0.3036(18) -0.2962(11)
H44 H 0.19910 -0.36660 -0.27410
H45 H 0.15960 -0.33090 -0.32990
H46 H 0.09590 -0.27420 -0.28840
C39 C 0.2084(11) 0.1464(14) -0.3019(5)
H47 H 0.13630 0.09830 -0.30370
H48 H 0.18190 0.22400 -0.31260
C40 C 0.270(2) 0.153(3) -0.2469(6)
H49 H 0.35400 0.13080 -0.24610
H50 H 0.27000 0.23430 -0.23750
C41 C 0.230(2) 0.094(3) -0.2112(6)
H51 H 0.23250 0.01230 -0.21890
H52 H 0.14550 0.11510 -0.21120
C42 C 0.2999(17) 0.1138(17) -0.1590(6)
H53 H 0.27620 0.05610 -0.13690
H54 H 0.28180 0.18980 -0.14760
H55 H 0.38560 0.10760 -0.15970
C43 C 0.2135(9) 0.0985(9) -0.3899(4)
H56 H 0.14260 0.04950 -0.39020
H57 H 0.18510 0.17680 -0.39840
C44 C 0.2844(13) 0.0561(17) -0.4289(5)
H58 H 0.36100 0.09770 -0.42550
H59 H 0.30270 -0.02570 -0.42320
C45 C 0.2223(14) 0.070(3) -0.4781(5)
H60 H 0.20570 0.15270 -0.48290
H61 H 0.14420 0.03180 -0.48000
C46 C 0.2771(15) 0.0301(16) -0.5210(6)
H62 H 0.21440 0.01960 -0.54920
H63 H 0.31820 -0.04240 -0.51290
H64 H 0.33440 0.08700 -0.52870
N6 N 0.7955(10) -0.3895(7) -0.1582(3)
C47 C 0.8612(14) -0.2744(10) -0.1523(6)
H65 H 0.82710 -0.22800 -0.12820
H66 H 0.84620 -0.23360 -0.18390
C48 C 1.0004(16) -0.2840(15) -0.1355(10)
H67 H 1.03370 -0.34380 -0.15460
H68 H 1.01770 -0.30490 -0.10060
C49 C 1.0629(19) -0.1580(16) -0.1445(9)
H69 H 1.14910 -0.16590 -0.14590
H70 H 1.02280 -0.12060 -0.17460
C50 C 1.042(2) -0.095(2) -0.1004(8)
H71 H 1.07190 -0.01720 -0.10180
H72 H 1.08480 -0.13330 -0.07130
H73 H 0.95680 -0.09380 -0.09880
C51 C 0.6636(13) -0.3654(11) -0.1754(6)
H74 H 0.65560 -0.32740 -0.20760
H75 H 0.63610 -0.31090 -0.15240
C52 C 0.5794(15) -0.4691(12) -0.1802(7)
H76 H 0.61900 -0.53390 -0.19390
H77 H 0.56430 -0.49150 -0.14740
C53 C 0.4621(14) -0.4458(15) -0.2122(6)
H78 H 0.47420 -0.44290 -0.24670
H79 H 0.43140 -0.37070 -0.20370
C54 C 0.3694(18) -0.5393(19) -0.2060(9)
H80 H 0.29330 -0.52110 -0.22650
H81 H 0.35820 -0.54280 -0.17180
H82 H 0.39820 -0.61310 -0.21580
C55 C 0.8127(12) -0.4542(9) -0.1093(4)
H83 H 0.89920 -0.46560 -0.09830
H84 H 0.77570 -0.53040 -0.11470
C56 C 0.7599(13) -0.3944(11) -0.0681(5)
H85 H 0.67330 -0.38230 -0.07850
H86 H 0.79800 -0.31900 -0.06150
C57 C 0.7803(13) -0.4672(12) -0.0210(5)
H87 H 0.74880 -0.54480 -0.02870
H88 H 0.86700 -0.47370 -0.00940
C58 C 0.7203(13) -0.417(2) 0.0198(5)
H89 H 0.78130 -0.39570 0.04730
H90 H 0.66690 -0.47400 0.03050
H91 H 0.67410 -0.34960 0.00770
C59 C 0.8474(15) -0.4649(11) -0.1966(5)
H92 H 0.93130 -0.48330 -0.18320
H93 H 0.80270 -0.53760 -0.20000
C60 C 0.845(4) -0.416(2) -0.247(1)
H94 H 0.78120 -0.35760 -0.24920
H95 H 0.92040 -0.37210 -0.24390
C61 C 0.835(5) -0.451(3) -0.2848(9)
H96 H 0.76100 -0.49640 -0.28740
H97 H 0.90030 -0.50720 -0.28260
C62 C 0.8296(19) -0.4044(15) -0.3342(7)
H98 H 0.75340 -0.42510 -0.35400
H99 H 0.89520 -0.43580 -0.34910
H100 H 0.83670 -0.32120 -0.33250
#END

data_CSD_CIF_PAXTUE
_audit_creation_date 2006-02-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAXTUE
_database_code_depnum_ccdc_archive 'CCDC 240144'
_chemical_formula_sum 'C16 H22 Cu1 O10'
_chemical_formula_moiety
;
C16 H18 Cu1 O8,2(H2 O1)
;
_journal_coden_Cambridge 1206
_journal_volume 52
_journal_year 2005
_journal_page_first 40
_journal_name_full 'Acta Chim.Slov. '
loop_
_publ_author_name
"B.Kozlevcar"
"B.Music"
"N.Lah"
"I.Leban"
"P.Segedin"
_chemical_name_systematic
;
trans-Diaqua-bis(vanillinato)-copper(ii) dihydrate
;
_cell_volume    913.409
_exptl_crystal_colour 'yellow-green'
_exptl_crystal_density_diffrn 1.592
_exptl_special_details
;
monoclinic P21/c polymorph
air-sensitive
Paper reports temperature of data collection as 150 K; it is given as 293 K 
in the crystal data table and in the cif
;
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0319
_refine_ls_wR_factor_gt 0.0319
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 4.9038(1)
_cell_length_b 19.6635(5)
_cell_length_c 9.4786(2)
_cell_angle_alpha 90
_cell_angle_beta 92.030(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.50000 0.50000
O1 O 0.2580(3) 0.53684(7) 0.65095(15)
O2 O 0.2444(4) 0.48048(10) 0.9414(2)
C1 C 0.1331(4) 0.23417(10) 0.5908(2)
C2 C 0.0757(5) 0.16481(11) 0.6330(2)
H1 H 0.18980 0.13050 0.60220
O3 O -0.1146(3) 0.14873(8) 0.70703(17)
C3 C -0.0181(4) 0.28812(11) 0.6452(2)
H2 H -0.15040 0.27970 0.71100
C4 C 0.0301(4) 0.3532(1) 0.6010(2)
C5 C 0.2284(4) 0.36763(10) 0.4982(2)
C6 C 0.3795(4) 0.31325(10) 0.4475(2)
H3 H 0.51280 0.32120 0.38210
C7 C 0.3330(4) 0.24747(10) 0.4939(2)
H4 H 0.43660 0.21180 0.45980
O4 O -0.1038(3) 0.40995(7) 0.64801(15)
C8 C -0.2789(4) 0.40187(12) 0.7646(2)
H5 H -0.42800 0.37240 0.73760
H6 H -0.34860 0.44550 0.79130
H7 H -0.17740 0.38230 0.84300
O5 O 0.2652(3) 0.43106(7) 0.45430(15)
H8 H 0.205(6) 0.5693(15) 0.690(3)
H9 H 0.404(6) 0.5465(16) 0.620(3)
H10 H 0.236(7) 0.4908(17) 0.861(3)
H11 H 0.334(11) 0.501(3) 0.977(6)
O1B* O -0.2580(3) 0.46316(7) 0.34905(15)
C1B* C -0.1331(4) 0.76583(10) 0.4092(2)
C2B* C -0.0757(5) 0.83519(11) 0.3670(2)
H1B* H -0.18980 0.86950 0.39780
O3B* O 0.1146(3) 0.85127(8) 0.29297(17)
C3B* C 0.0181(4) 0.71188(11) 0.3548(2)
H2B* H 0.15040 0.72030 0.28900
C4B* C -0.0301(4) 0.6468(1) 0.3990(2)
C5B* C -0.2284(4) 0.63237(10) 0.5018(2)
C6B* C -0.3795(4) 0.68675(10) 0.5525(2)
H3B* H -0.51280 0.67880 0.61790
C7B* C -0.3330(4) 0.75253(10) 0.5061(2)
H4B* H -0.43660 0.78820 0.54020
O4B* O 0.1038(3) 0.59005(7) 0.35199(15)
C8B* C 0.2789(4) 0.59813(12) 0.2354(2)
H5B* H 0.42800 0.62760 0.26240
H6B* H 0.34860 0.55450 0.20870
H7B* H 0.17740 0.61770 0.15700
O5B* O -0.2652(3) 0.56894(7) 0.54570(15)
H8B* H -0.205(6) 0.4307(15) 0.310(3)
H9B* H -0.404(6) 0.4535(16) 0.380(3)
#END

data_CSD_CIF_PAXTUE01
_audit_creation_date 2006-04-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAXTUE01
_database_code_depnum_ccdc_archive 'CCDC 281655'
_chemical_formula_sum 'C16 H22 Cu1 O10'
_chemical_formula_moiety
;
C16 H18 Cu1 O8,2(H2 O1)
;
_journal_coden_Cambridge 644
_journal_volume 60
_journal_year 2005
_journal_page_first 1273
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"B.Kozlevcar"
"M.Humar"
"P.Strauch"
"I.Leban"
_chemical_name_systematic
;
trans-Diaqua-bis(vanillinato)-copper(ii) dihydrate
;
_chemical_name_common
;
trans-Diaqua-bis(4-formyl-2-methoxyphenolato)-copper(ii) dihydrate
;
_cell_volume    925.049
_exptl_crystal_colour 'yellow-green'
_exptl_crystal_density_diffrn 1.572
_exptl_special_details
;
monoclinic P21/a polymorph

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0287
_refine_ls_wR_factor_gt 0.0287
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 6.6963(5)
_cell_length_b 12.8247(8)
_cell_length_c 10.9532(13)
_cell_angle_alpha 90
_cell_angle_beta 100.446(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.00000 0.00000 0.50000
O1 O 0.2621(2) 0.09526(11) 1.20692(11)
O2 O 0.18480(18) -0.06693(8) 0.68452(9)
O3 O 0.00618(17) 0.11465(8) 0.61753(9)
O4 O 0.2552(2) 0.05066(12) 0.45029(12)
H1 H 0.254(4) 0.070(2) 0.382(3)
H2 H 0.333(4) 0.0896(19) 0.498(2)
O5 O 0.0532(2) 0.32924(12) 0.57368(18)
H3 H 0.170(4) 0.353(2) 0.586(3)
H4 H 0.053(4) 0.2717(19) 0.585(2)
C1 C 0.2767(2) 0.03560(15) 1.12183(14)
H5 H 0.32880 -0.03060 1.14260
C2 C 0.2187(2) 0.06036(12) 0.99077(13)
C3 C 0.2399(2) -0.01610(12) 0.90260(15)
H6 H 0.29900 -0.07990 0.92830
C4 C 0.1736(2) 0.00274(9) 0.77796(15)
C5 C 0.0788(2) 0.09847(10) 0.73660(12)
C6 C 0.0610(2) 0.17453(11) 0.82651(14)
H7 H 0.00170 0.23850 0.80170
C7 C 0.1303(3) 0.15557(12) 0.95122(14)
H8 H 0.11760 0.20690 1.00930
C8 C 0.2277(3) -0.17287(11) 0.71804(16)
H9 H 0.36450 -0.17850 0.76280
H10 H 0.21240 -0.21490 0.64440
H11 H 0.13530 -0.19670 0.76960
O1B* O -0.2621(2) -0.09526(11) -0.20692(11)
O2B* O -0.18480(18) 0.06693(8) 0.31548(9)
O3B* O -0.00618(17) -0.11465(8) 0.38247(9)
O4B* O -0.2552(2) -0.05066(12) 0.54971(12)
H1B* H -0.254(4) -0.070(2) 0.618(3)
H2B* H -0.333(4) -0.0896(19) 0.502(2)
C1B* C -0.2767(2) -0.03560(15) -0.12183(14)
H5B* H -0.32880 0.03060 -0.14260
C2B* C -0.2187(2) -0.06036(12) 0.00923(13)
C3B* C -0.2399(2) 0.01610(12) 0.09740(15)
H6B* H -0.29900 0.07990 0.07170
C4B* C -0.1736(2) -0.00274(9) 0.22204(15)
C5B* C -0.0788(2) -0.09847(10) 0.26340(12)
C6B* C -0.0610(2) -0.17453(11) 0.17349(14)
H7B* H -0.00170 -0.23850 0.19830
C7B* C -0.1303(3) -0.15557(12) 0.04878(14)
H8B* H -0.11760 -0.20690 -0.00930
C8B* C -0.2277(3) 0.17287(11) 0.28196(16)
H9B* H -0.36450 0.17850 0.23720
H10B* H -0.21240 0.21490 0.35560
H11B* H -0.13530 0.19670 0.23040
#END

data_CSD_CIF_PAXTUE02
_audit_creation_date 2006-04-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAXTUE02
_database_code_depnum_ccdc_archive 'CCDC 281656'
_chemical_formula_sum 'C16 H22 Cu1 O10'
_chemical_formula_moiety
;
C16 H18 Cu1 O8,2(H2 O1)
;
_journal_coden_Cambridge 644
_journal_volume 60
_journal_year 2005
_journal_page_first 1273
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"B.Kozlevcar"
"M.Humar"
"P.Strauch"
"I.Leban"
_chemical_name_systematic
;
trans-Diaqua-bis(vanillinato)-copper(ii) dihydrate
;
_chemical_name_common
;
trans-Diaqua-bis(4-formyl-2-methoxyphenolato)-copper(ii) dihydrate
;
_cell_volume    907.426
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.603
_exptl_special_details
;
monoclinic P21/a polymorph

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 150
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0239
_refine_ls_wR_factor_gt 0.0239
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 6.5434(1)
_cell_length_b 12.8853(3)
_cell_length_c 10.8852(3)
_cell_angle_alpha 90
_cell_angle_beta 98.611(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 1.00000 0.00000 1.00000
O1 O 0.99644(14) 0.11569(7) 0.88291(8)
O2 O 0.73620(16) 0.10159(8) 0.29404(9)
O3 O 0.81964(15) -0.06591(7) 0.81605(8)
O4 O 0.73788(15) 0.04853(8) 1.05135(9)
O5 O 0.44709(18) 0.17246(9) 0.93001(13)
C1 C 0.9397(2) 0.1779(1) 0.67445(12)
C2 C 0.7793(2) -0.17171(10) 0.78003(12)
H1 H 0.77630 -0.21430 0.85430
H2 H 0.88850 -0.19680 0.73500
H3 H 0.64550 -0.17630 0.72610
C3 C 0.8696(2) 0.16011(10) 0.54992(12)
C4 C 0.82924(19) 0.00485(8) 0.72285(12)
C5 C 0.72443(19) 0.04065(11) 0.37924(12)
C6 C 0.78200(18) 0.06468(10) 0.51029(11)
C7 C 0.76229(19) -0.01303(10) 0.59848(12)
C8 C 0.92325(18) 0.10074(9) 0.76434(11)
H4 H 0.703(3) -0.0781(14) 0.5714(16)
H5 H 0.450(3) 0.2295(18) 0.918(2)
H6 H 0.333(4) 0.1508(19) 0.917(2)
H7 H 0.731(4) 0.0632(18) 1.120(2)
H8 H 0.656(3) 0.0880(18) 1.007(2)
H9 H 1.004(3) 0.2400(14) 0.7001(16)
H10 H 0.677(3) -0.0327(15) 0.3591(17)
H11 H 0.883(3) 0.2112(14) 0.4885(17)
O1B* O 1.00356(14) -0.11569(7) 1.11709(8)
O2B* O 1.26380(16) -0.10159(8) 1.70596(9)
O3B* O 1.18036(15) 0.06591(7) 1.18395(8)
O4B* O 1.26212(15) -0.04853(8) 0.94865(9)
C1B* C 1.0603(2) -0.1779(1) 1.32555(12)
C2B* C 1.2207(2) 0.17171(10) 1.21997(12)
H1B* H 1.22370 0.21430 1.14570
H2B* H 1.11150 0.19680 1.26500
H3B* H 1.35450 0.17630 1.27390
C3B* C 1.1304(2) -0.16011(10) 1.45008(12)
C4B* C 1.17076(19) -0.00485(8) 1.27715(12)
C5B* C 1.27557(19) -0.04065(11) 1.62076(12)
C6B* C 1.21800(18) -0.06468(10) 1.48971(11)
C7B* C 1.23771(19) 0.01303(10) 1.40152(12)
C8B* C 1.07675(18) -0.10074(9) 1.23566(11)
H4B* H 1.297(3) 0.0781(14) 1.4286(16)
H7B* H 1.269(4) -0.0632(18) 0.880(2)
H8B* H 1.344(3) -0.0880(18) 0.993(2)
H9B* H 0.996(3) -0.2400(14) 1.2999(16)
H10B* H 1.323(3) 0.0327(15) 1.6409(17)
H11B* H 1.117(3) -0.2112(14) 1.5115(17)
#END

data_CSD_CIF_PIVVEV
_audit_creation_date 1994-12-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PIVVEV
_chemical_formula_sum 'C26 H27 N4 Ni1 O4.5'
_chemical_formula_moiety
;
C25 H24 N4 Ni1 O4,0.5(C2 H6 O1)
;
_journal_coden_Cambridge 127
_journal_volume 51
_journal_year 1993
_journal_page_first 346
_journal_name_full 'Huaxue Xuebao(Chin.)(Acta Chim.Sinica) '
loop_
_publ_author_name
"Xue-Gui Cui"
"Hong-Jian Sun"
"De-Xin Liu"
"Xiao-Yan Li"
"Shu-Lan Li"
_chemical_name_systematic
;
(o-Vanillin glycine-N,O,O')-tripyridyl-nickel(ii) ethanol solvate
;
_chemical_melting_point 493.15
_cell_volume   5085.214
_exptl_crystal_density_diffrn 1.37
_exptl_special_details
;
Melts above 493.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
solvent appears to be disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.076
_refine_ls_wR_factor_gt 0.076
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 33.549(6)
_cell_length_b 11.396(4)
_cell_length_c 14.555(5)
_cell_angle_alpha 90
_cell_angle_beta 113.96(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Ni 1.50
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.6225(4) -0.7848(1) 0.2411(1)
O1 O 0.6602(2) -0.9305(6) 0.2745(5)
O2 O 0.6924(2) -1.1405(6) 0.3016(6)
O3 O 0.5930(2) -0.6205(6) 0.2111(6)
O4 O 0.6077(3) -0.4313(7) 0.2241(7)
N1 N 0.6173(2) -0.7795(8) 0.3850(6)
N2 N 0.6218(3) -0.7758(9) 0.0931(7)
N3 N 0.5657(3) -0.8846(8) 0.1865(7)
N4 N 0.6779(3) -0.6872(6) 0.2977(6)
C1 C 0.6006(4) -0.6872(9) 0.4130(8)
C2 C 0.5976(4) -0.682(1) 0.5067(8)
C3 C 0.6172(3) -0.7707(9) 0.5781(8)
C4 C 0.6329(4) -0.868(1) 0.5472(8)
C5 C 0.6334(4) -0.867(1) 0.4525(8)
C6 C 0.6557(4) -0.827(1) 0.077(1)
C7 C 0.6573(4) -0.822(1) -0.0197(9)
C8 C 0.6239(4) -0.764(1) -0.094(1)
C9 C 0.5897(4) -0.713(2) -0.081(1)
C10 C 0.5923(4) -0.726(1) 0.0196(9)
C11 C 0.5259(3) -0.839(1) 0.1496(9)
C12 C 0.4883(4) -0.903(1) 0.116(1)
C13 C 0.491(3) -1.022(1) 0.118(1)
C14 C 0.5307(4) -1.072(1) 0.154(1)
C15 C 0.5682(3) -1.0052(1) 0.1881(9)
C16 C 0.7010(3) -0.9359(9) 0.3237(8)
C17 C 0.7227(3) -1.0524(9) 0.3455(8)
C18 C 0.7661(3) -1.0672(1) 0.3967(9)
C19 C 0.7933(4) -0.973(1) 0.433(1)
C20 C 0.7752(3) -0.860(1) 0.4178(9)
C21 C 0.7306(3) -0.8422(9) 0.3641(8)
C22 C 0.7164(3) -0.717(1) 0.3458(8)
C23 C 0.6675(4) -0.5562(9) 0.2811(9)
C24 C 0.6178(4) -0.5363(8) 0.2341(9)
C25 C 0.7108(4) -1.2608(9) 0.317(1)
O5? O 0.5191(8) 0.392(3) 0.668(2)
C26? C 0.509(2) 0.499(7) 0.551(4)
C27? C 0.512(1) 0.421(4) 0.587(3)
#END

data_CSD_CIF_QIGTEF
_audit_creation_date 2001-06-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QIGTEF
_database_code_depnum_ccdc_archive 'CCDC 142504'
_chemical_formula_sum 'C16 H16 O8 V1'
_chemical_formula_moiety
;
C16 H16 O8 V1
;
_journal_coden_Cambridge 525
_journal_volume 80
_journal_year 2000
_journal_page_first 35
_journal_name_full 'J.Inorg.Biochem. '
loop_
_publ_author_name
"J.C.Pessoa"
"I.Cavaco"
"I.Correia"
"I.Tomaz"
"T.Duarte"
"P.M.Matias"
_chemical_name_systematic
;
Aqua-oxo-bis(3-methoxysalicylaldehydato-O,O')-vanadium(iv)
;
_chemical_name_common
;
Aqua-oxo-bis(o-vanillin-O,O')-vanadium(iv)
;
_cell_volume   1652.530
_exptl_crystal_density_diffrn 1.556
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0433
_refine_ls_wR_factor_gt 0.0433
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 9.407(4)
_cell_length_b 16.133(1)
_cell_length_c 11.700(4)
_cell_angle_alpha 90
_cell_angle_beta 111.46(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
V 1.30
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.10110(5) 0.11459(3) 0.39774(4)
O1 O 0.0463(2) 0.18545(14) 0.2958(2)
O2 O 0.2190(2) 0.01936(16) 0.5439(2)
O3 O -0.0312(2) 0.02225(12) 0.31211(16)
C1 C -0.0217(3) -0.02306(18) 0.2234(2)
C2 C -0.1478(3) -0.07372(19) 0.1560(3)
C3 C -0.1450(4) -0.1218(2) 0.0603(3)
C4 C -0.0160(5) -0.1239(2) 0.0278(3)
C5 C 0.1077(4) -0.0779(2) 0.0911(3)
C6 C 0.1080(3) -0.02606(18) 0.1889(3)
C7 C 0.2412(4) 0.02040(19) 0.2512(3)
O4 O 0.2648(2) 0.07001(12) 0.33780(18)
O5 O -0.2671(2) -0.06842(15) 0.1960(2)
C8 C -0.4003(5) -0.1170(4) 0.1332(5)
O6 O -0.03116(19) 0.13214(11) 0.49069(17)
C9 C -0.0203(3) 0.18783(16) 0.5740(2)
C10 C -0.1429(3) 0.19544(17) 0.6178(2)
C11 C -0.1381(4) 0.2541(2) 0.7039(3)
C12 C -0.0122(4) 0.3069(2) 0.7528(3)
C13 C 0.1081(4) 0.3009(2) 0.7167(3)
C14 C 0.1060(3) 0.24179(18) 0.6259(3)
C15 C 0.2381(3) 0.2353(2) 0.5955(3)
O7 O 0.2614(2) 0.18753(13) 0.52098(19)
O8 O -0.2573(2) 0.13957(12) 0.56580(18)
C16 C -0.3945(4) 0.1487(3) 0.5903(4)
H1 H 0.201(5) 0.024(3) 0.599(4)
H2 H 0.205(5) -0.028(3) 0.524(4)
H3 H -0.227(4) -0.155(2) 0.019(3)
H4 H -0.022(4) -0.154(2) -0.043(3)
H5 H 0.193(4) -0.076(2) 0.070(3)
H6 H 0.330(3) 0.0113(18) 0.223(3)
H7 H -0.446(4) -0.092(2) 0.058(3)
H8 H -0.476(6) -0.100(3) 0.172(4)
H9 H -0.377(6) -0.177(4) 0.133(5)
H10 H -0.215(3) 0.2586(18) 0.732(3)
H11 H -0.009(3) 0.3447(19) 0.810(3)
H12 H 0.186(4) 0.336(2) 0.744(3)
H13 H 0.314(3) 0.2726(18) 0.632(3)
H14 H -0.457(4) 0.100(2) 0.552(3)
H15 H -0.442(3) 0.202(2) 0.559(3)
H16 H -0.368(4) 0.149(2) 0.683(3)
#END

data_CSD_CIF_RULNER
_audit_creation_date 1998-03-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RULNER
_chemical_formula_sum 'C21 H32 Mn1 N2 O10'
_chemical_formula_moiety
;
C20 H24 Mn1 N2 O7,C1 H4 O1,2(H2 O1)
;
_journal_coden_Cambridge 603
_journal_volume 16
_journal_year 1997
_journal_page_first 167
_journal_name_full 'Jiegou Huaxue(Chin.)(Chinese J.Struct.Chem.) '
loop_
_publ_author_name
"Jian-Hua Zhou"
"Shu-Lan Li"
"Hai-Wei Xu"
"De-Xin Liu"
_chemical_name_systematic
;
(Acetato-O)-aqua-(o-vanillin-ethylenediamine)-manganese(ii) methanol solvate 
dihydrate
;
_cell_volume   4662.097
_exptl_crystal_density_diffrn 1.503
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
Methanol solvent C31 and O31 is disordered over 2 sites with equal occupancy.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.053
_refine_ls_wR_factor_gt 0.053
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.720(4)
_cell_length_b 12.584(3)
_cell_length_c 22.648(5)
_cell_angle_alpha 90
_cell_angle_beta 112.61(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Mn 1.35
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.14101(4) 0.02393(6) 0.16042(3)
C1 C 0.1111(3) -0.1288(5) 0.2461(2)
C2 C 0.1349(3) 0.0500(5) 0.2862(2)
C3 C 0.2003(4) 0.1281(5) 0.2842(2)
C4 C 0.1927(3) 0.2434(4) 0.1983(2)
N1 N 0.1275(2) -0.0326(4) 0.2377(2)
N2 N 0.1826(2) 0.1493(3) 0.2162(2)
O1 O 0.0122(2) 0.0916(4) 0.1382(2)
C5 C 0.3266(4) 0.0006(6) 0.1274(3)
O2 O 0.3767(2) -0.1281(4) 0.2091(2)
O3 O 0.2618(2) -0.0483(3) 0.1983(2)
C6 C 0.3215(3) -0.0638(4) 0.1817(2)
C7 C 0.0893(3) -0.1946(4) 0.1365(2)
C8 C 0.0966(3) -0.2128(5) 0.2004(2)
C9 C 0.0851(4) -0.3173(6) 0.2193(3)
C10 C 0.0687(4) -0.4002(5) 0.1775(3)
C11 C 0.0613(4) -0.3832(5) 0.1146(3)
C12 C 0.0708(3) -0.2830(4) 0.0943(2)
C13 C 0.0422(4) -0.3399(5) -0.0133(3)
O4 O 0.0626(3) -0.2571(3) 0.0339(2)
O5 O 0.0955(2) -0.1006(3) 0.1139(1)
C14 C 0.1590(3) 0.1973(4) 0.0833(2)
C15 C 0.1800(3) 0.2719(4) 0.1331(2)
C16 C 0.1915(3) 0.3789(5) 0.1220(3)
C17 C 0.1854(4) 0.4133(5) 0.0624(3)
C18 C 0.1659(3) 0.3389(5) 0.0127(2)
C19 C 0.1519(3) 0.2342(4) 0.0221(2)
C20 C 0.1180(3) 0.1862(6) -0.0877(2)
O6 O 0.1471(2) 0.0958(3) 0.0894(1)
O7 O 0.1306(3) 0.1577(3) -0.0234(1)
O8 O 0.4057(3) 0.4387(4) 0.5164(2)
O9 O 0.5023(3) 0.2000(4) 0.6749(2)
C21 C 0.224(2) 0.246(2) 0.446(1)
O10 O 0.2248(8) 0.138(1) 0.4493(7)
O11? O 0.2611(8) 0.263(1) 0.5308(6)
C22? C 0.249(2) 0.131(3) 0.477(2)
#END

data_CSD_CIF_TAMFIX
_audit_creation_date 2005-09-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAMFIX
_database_code_depnum_ccdc_archive 'CCDC 272807'
_database_code_depnum_ccdc_journal 1267/1452
_chemical_formula_sum 'C16 H20 Gd1 N1 O11'
_chemical_formula_moiety
;
C16 H20 Gd1 N1 O11
;
_journal_coden_Cambridge 1267
_journal_volume 220
_journal_year 2005
_journal_page_first 99
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"Guo-Liang Zhao"
"Yun-Long Feng"
_chemical_name_systematic
;
Triaqua-bis(vanillin-O,O')-nitrito-gadolinium(iii)
;
_cell_volume   1903.900
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.952
_exptl_special_details
;
isostructural with the erbium analogue

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0183
_refine_ls_wR_factor_gt 0.0183
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,-z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,z
8 -1/2-x,-1/2+y,-1/2+z
_cell_length_a 7.7843(16)
_cell_length_b 21.977(4)
_cell_length_c 11.129(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Gd 1.79
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Gd1 Gd 0.17594(2) 0.25000 0.54402(1)
O1 O -0.0444(2) 0.31495(7) 0.59604(14)
O2 O 0.18651(19) 0.35830(8) 0.44648(14)
O3 O -0.3294(3) 0.55702(9) 0.35222(19)
O4 O 0.4286(3) 0.25000 0.4396(2)
O5 O 0.6823(3) 0.25000 0.3534(3)
O6 O 0.0244(3) 0.25000 0.3599(2)
H1 H -0.09500 0.25000 0.35010
H2 H 0.07070 0.25000 0.29370
O7 O 0.3222(2) 0.31584(8) 0.68215(17)
H3 H 0.35020 0.31280 0.75120
H4 H 0.31310 0.35460 0.66980
N1 N 0.5900(5) 0.25000 0.4434(3)
C1 C -0.0858(3) 0.36399(10) 0.53542(18)
C2 C 0.0321(3) 0.38923(10) 0.45207(18)
C3 C -0.0063(3) 0.44089(9) 0.3878(2)
H5 H 0.07560 0.45710 0.33090
C4 C -0.1657(3) 0.4697(1) 0.4042(2)
C5 C -0.2838(3) 0.44507(11) 0.4858(2)
H6 H -0.39330 0.46470 0.49780
C6 C -0.2458(3) 0.39327(11) 0.5497(2)
H7 H -0.32930 0.37650 0.60480
C7 C -0.1988(3) 0.52642(11) 0.3420(2)
H8 H -0.11160 0.54080 0.28700
C8 C 0.3050(3) 0.37857(13) 0.3567(3)
H9 H 0.24670 0.37800 0.27940
H10 H 0.40450 0.35250 0.35440
H11 H 0.34240 0.41920 0.37560
O1F* O -0.0444(2) 0.18505(7) 0.59604(14)
O2F* O 0.18651(19) 0.14170(8) 0.44648(14)
O3F* O -0.3294(3) -0.05702(9) 0.35222(19)
O7F* O 0.3222(2) 0.18416(8) 0.68215(17)
H3F* H 0.35020 0.18720 0.75120
H4F* H 0.31310 0.14540 0.66980
C1F* C -0.0858(3) 0.13601(10) 0.53542(18)
C2F* C 0.0321(3) 0.11077(10) 0.45207(18)
C3F* C -0.0063(3) 0.05911(9) 0.3878(2)
H5F* H 0.07560 0.04290 0.33090
C4F* C -0.1657(3) 0.0303(1) 0.4042(2)
C5F* C -0.2838(3) 0.05493(11) 0.4858(2)
H6F* H -0.39330 0.03530 0.49780
C6F* C -0.2458(3) 0.10673(11) 0.5497(2)
H7F* H -0.32930 0.12350 0.60480
C7F* C -0.1988(3) -0.02642(11) 0.3420(2)
H8F* H -0.11160 -0.04080 0.28700
C8F* C 0.3050(3) 0.12143(13) 0.3567(3)
H9F* H 0.24670 0.12200 0.27940
H10F* H 0.40450 0.14750 0.35440
H11F* H 0.34240 0.08080 0.37560
#END

data_CSD_CIF_TAWKAE
_audit_creation_date 2005-12-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAWKAE
_database_code_depnum_ccdc_archive 'CCDC 284011'
_chemical_formula_sum 'C16 H18 Mn1 O8'
_chemical_formula_moiety
;
C16 H18 Mn1 O8
;
_journal_coeditor_code "IUCr XU6038"
_journal_coden_Cambridge 1370
_journal_volume 61
_journal_year 2005
_journal_page_first m1692
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"Jian Gao"
"Yu Liu"
_chemical_name_systematic
;
Diaqua-bis(vanillinato-O,O')-manganese(ii)
;
_cell_volume   1789.498
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.46
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'ethanol'
_diffrn_ambient_temperature 296.0
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.028
_refine_ls_wR_factor_gt 0.028
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 22.4629(5)
_cell_length_b 10.5743(2)
_cell_length_c 7.8600(2)
_cell_angle_alpha 90
_cell_angle_beta 106.5648(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.35
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.00000 0.34203(3) 0.25000
O1 O 0.07558(6) 0.18748(12) 0.25376(17)
O2 O 0.04706(5) 0.30226(11) 0.51469(16)
O3 O 0.32023(6) 0.08114(16) 0.7966(2)
O4 O -0.06108(6) 0.47843(13) 0.3028(2)
C1 C 0.11981(8) 0.18242(14) 0.4166(2)
C2 C 0.17705(8) 0.12544(16) 0.4489(3)
C3 C 0.21852(8) 0.12999(16) 0.6208(3)
C4 C 0.20072(9) 0.19046(18) 0.7551(3)
C5 C 0.14333(8) 0.24742(17) 0.7225(2)
C6 C 0.10140(7) 0.24624(15) 0.5523(2)
C7 C 0.28056(8) 0.07807(19) 0.6530(3)
C8 C 0.08829(13) 0.1250(3) 0.1081(3)
H1 H 0.18820 0.08430 0.35800
H2 H 0.22790 0.19260 0.86910
H3 H -0.09850 0.46300 0.29770
H4 H -0.05250 0.54460 0.34870
H5 H 0.13230 0.28710 0.81480
H6 H 0.29080 0.04000 0.55840
H7 H 0.05390 0.13600 0.00380
H8 H 0.09460 0.03650 0.13400
H9 H 0.12510 0.16030 0.08780
O1B O -0.07558(6) 0.18748(12) 0.24624(17)
O2B O -0.04706(5) 0.30226(11) -0.01469(16)
O3B O -0.32023(6) 0.08114(16) -0.2966(2)
O4B O 0.06108(6) 0.47843(13) 0.1972(2)
C1B C -0.11981(8) 0.18242(14) 0.0834(2)
C2B C -0.17705(8) 0.12544(16) 0.0511(3)
C3B C -0.21852(8) 0.12999(16) -0.1208(3)
C4B C -0.20072(9) 0.19046(18) -0.2551(3)
C5B C -0.14333(8) 0.24742(17) -0.2225(2)
C6B C -0.10140(7) 0.24624(15) -0.0523(2)
C7B C -0.28056(8) 0.07807(19) -0.1530(3)
C8B C -0.08829(13) 0.1250(3) 0.3919(3)
H1B H -0.18820 0.08430 0.14200
H2B H -0.22790 0.19260 -0.36910
H3B H 0.09850 0.46300 0.20230
H4B H 0.05250 0.54460 0.15130
H5B H -0.13230 0.28710 -0.31480
H6B H -0.29080 0.04000 -0.05840
H7B H -0.05390 0.13600 0.49620
H8B H -0.09460 0.03650 0.36600
H9B H -0.12510 0.16030 0.41220
#END

data_CSD_CIF_TEGGOC
_audit_creation_date 2006-07-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TEGGOC
_database_code_depnum_ccdc_archive 'CCDC 281769'
_chemical_formula_sum 'C20.5 H26 Co1 N5 O5.5'
_chemical_formula_moiety
;
C20 H24 Co1 N5 O5,0.5(C1 H4 O1)
;
_journal_coden_Cambridge 222
_journal_year 2006
_journal_page_first 1758
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"S.Sen"
"P.Talukder"
"S.K.Dey"
"S.Mitra"
"G.Rosair"
"D.L.Hughes"
"G.P.A.Yap"
"G.Pilet"
"V.Gramlich"
"T.Matsushita"
_chemical_name_systematic
;
(2-(((2-(Dimethylamino)ethyl)imino)methyl)-6-methoxyphenolato)-(o-vanillinato)
-azido-cobalt(iii) methanol solvate
;
_cell_volume   2181.995
_exptl_crystal_colour 'very deep red'
_exptl_crystal_density_diffrn 1.49
_exptl_crystal_description 'parallelepiped'
_diffrn_ambient_temperature 293
_refine_special_details
;
The solvent molecule has imposed disorder.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.039
_refine_ls_wR_factor_gt 0.039
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'A -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 -x,-y,-z
4 -x,-1/2-y,-1/2-z
_cell_length_a 10.031(3)
_cell_length_b 10.612(2)
_cell_length_c 20.996(3)
_cell_angle_alpha 94.152(15)
_cell_angle_beta 80.05(2)
_cell_angle_gamma 84.45(2)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.17777(4) 0.26146(4) 0.38708(2)
O1 O 0.26052(19) 0.40668(18) 0.40901(9)
C1 C 0.3912(3) 0.4160(3) 0.39567(14)
O2 O 0.3367(2) 0.6156(2) 0.45462(12)
C2 C 0.3733(5) 0.7318(4) 0.4802(2)
H1 H 0.29280 0.78410 0.50230
H2 H 0.41810 0.77510 0.44540
H3 H 0.43370 0.71510 0.51010
C3 C 0.4377(4) 0.5287(3) 0.42092(16)
C4 C 0.5743(4) 0.5425(4) 0.41099(19)
H4 H 0.60310 0.61510 0.42930
C5 C 0.6705(4) 0.4504(4) 0.3741(2)
H5 H 0.76250 0.46180 0.36760
C6 C 0.6291(3) 0.3441(4) 0.34789(17)
H6 H 0.69320 0.28290 0.32290
C7 C 0.4907(3) 0.3246(3) 0.35765(14)
C8 C 0.4552(3) 0.2095(3) 0.32937(14)
H7 H 0.52520 0.15570 0.30320
N1 N 0.3360(2) 0.1730(2) 0.33645(11)
C9 C 0.3173(4) 0.0467(3) 0.30829(18)
H8 H 0.34070 -0.01770 0.33620
H9 H 0.37540 0.02740 0.26600
C10 C 0.1697(4) 0.0491(3) 0.30199(17)
H10 H 0.15260 0.09710 0.26610
H11 H 0.14800 -0.03690 0.29330
N2 N 0.0839(3) 0.1085(2) 0.36290(12)
C11 C -0.0549(4) 0.1428(4) 0.3487(2)
H12 H -0.11390 0.18170 0.38740
H13 H -0.09020 0.06740 0.33360
H14 H -0.04990 0.20130 0.31570
C12 C 0.0685(4) 0.0197(4) 0.41398(19)
H15 H 0.01290 0.06240 0.45280
H16 H 0.15660 -0.00940 0.42280
H17 H 0.02610 -0.05170 0.39950
N3 N 0.1296(3) 0.3363(3) 0.31078(13)
N4 N 0.1963(3) 0.4133(3) 0.28667(12)
N5 N 0.2556(4) 0.4888(3) 0.26077(15)
O3 O 0.23291(19) 0.18758(18) 0.45925(9)
C13 C 0.1778(3) 0.2211(3) 0.51977(14)
C14 C 0.2411(3) 0.1651(3) 0.56851(14)
O4 O 0.3525(2) 0.0802(2) 0.54435(10)
C15 C 0.4148(4) 0.0129(4) 0.58934(17)
H18 H 0.49170 -0.04320 0.56640
H19 H 0.35030 -0.03590 0.61290
H20 H 0.44460 0.07210 0.61920
C16 C 0.1899(4) 0.1976(3) 0.63316(15)
H21 H 0.23350 0.16170 0.66430
C17 C 0.0724(4) 0.2846(3) 0.65298(17)
H22 H 0.03960 0.30670 0.69700
C18 C 0.0067(4) 0.3365(3) 0.60806(17)
H23 H -0.07210 0.39250 0.62140
C19 C 0.0580(3) 0.3052(3) 0.54101(15)
C20 C -0.0187(3) 0.3598(3) 0.49705(16)
H24 H -0.09930 0.41010 0.51520
O5 O 0.0112(2) 0.3470(2) 0.43558(11)
O6? O 0.3400(14) 0.7458(8) 0.3031(6)
C21? C 0.449(2) 0.735(2) 0.2666(15)
H25? H 0.44100 0.77910 0.22890
H26? H 0.47820 0.64640 0.25350
H27? H 0.51560 0.77030 0.28850
#END

data_CSD_CIF_TETYIA
_audit_creation_date 1997-03-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TETYIA
_chemical_formula_sum 'C15 H16 O2 S1'
_chemical_formula_moiety
;
C15 H16 O2 S1
;
_journal_coden_Cambridge 1096
_journal_volume 8
_journal_year 1996
_journal_page_first 890
_journal_name_full 'Chem.Mater. '
loop_
_publ_author_name
"T.Brotin"
"C.Andraud"
"I.Ledoux"
"S.Brasselet"
"J.Zyss"
"M.Perrin"
"A.Thozet"
"A.Collet"
_chemical_name_systematic
;
(E,E,E)-7-(4-Methoxy-3-(methylthio)phenyl)hepta-2,4,6-trienal
;
_chemical_name_common
;
(3)-Polyenovanillin
;
_chemical_melting_point 404.15
_cell_volume    688.967
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.255
_exptl_special_details
;
Melting point range 404.15-405.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.083
_refine_ls_wR_factor_gt 0.083
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 17.486(2)
_cell_length_b 7.923(4)
_cell_length_c 4.973(2)
_cell_angle_alpha 90
_cell_angle_beta 90.07(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.4221(1) 0.21680 -0.0162(4)
C1 C 0.3970(5) 0.391(1) 0.197(2)
C2 C 0.3466(4) 0.0749(9) 0.034(1)
C3 C 0.2883(4) 0.0949(9) 0.221(1)
C4 C 0.2306(3) -0.0215(9) 0.254(1)
C5 C 0.2326(4) -0.168(1) 0.089(2)
C6 C 0.2902(4) -0.189(1) -0.092(1)
C7 C 0.3469(3) -0.073(1) -0.120(1)
O1 O 0.4086(3) -0.0858(8) -0.290(1)
C8 C 0.4126(5) -0.235(1) -0.456(2)
C9 C 0.1716(4) 0.0081(9) 0.454(2)
C10 C 0.1045(3) -0.0707(9) 0.487(1)
C11 C 0.0531(4) -0.0286(9) 0.705(1)
C12 C -0.0157(4) -0.095(1) 0.753(1)
C13 C -0.0612(4) -0.0398(9) 0.980(1)
C14 C -0.1319(4) -0.096(1) 1.043(1)
C15 C -0.1706(4) -0.031(1) 1.282(2)
O2 O -0.2311(3) -0.0759(9) 1.362(1)
H1 H 0.2885(4) 0.2060(9) 0.346(1)
H2 H 0.1880(4) -0.262(1) 0.104(2)
H3 H 0.2913(4) -0.301(1) -0.215(1)
H4 H 0.4597(5) -0.216(1) -0.594(2)
H5 H 0.3617(5) -0.267(1) -0.568(2)
H6 H 0.4263(5) -0.336(1) -0.319(2)
H7 H 0.1826(4) 0.1109(9) 0.591(2)
H8 H 0.0884(3) -0.1698(9) 0.349(1)
H9 H 0.0725(4) 0.0671(9) 0.844(1)
H10 H -0.0374(4) -0.192(1) 0.622(1)
H11 H -0.0368(4) 0.0554(9) 1.110(1)
H12 H -0.1599(4) -0.188(1) 0.916(1)
H13 H -0.1416(4) 0.065(1) 1.397(2)
H14 H 0.4408(5) 0.485(1) 0.167(2)
H15 H 0.3993(5) 0.346(1) 0.402(2)
H16 H 0.3415(5) 0.446(1) 0.158(2)
#END

data_CSD_CIF_UFELOG
_audit_creation_date 2002-09-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UFELOG
_chemical_formula_sum 'C17 H31 N4 O5 S1 V1'
_chemical_formula_moiety
;
C8 H20 N1 1+,C9 H9 N3 O4 S1 V1 1-,H2 O1
;
_journal_coden_Cambridge 603
_journal_volume 20
_journal_year 2001
_journal_page_first 249
_journal_name_full 'Jiegou Huaxue(Chin.)(Chinese J.Struct.Chem.) '
loop_
_publ_author_name
"Yin-Zhuang Zhou"
"Min Zhang"
"Feng-Lan Zi"
"Xiao-Ming Lu"
"Shun-Cheng Liu"
"Xiang-Lin Jin"
_chemical_name_systematic
;
Tetraethylammonium (isovanillin semithiocarbazonato)-dioxo-vanadium(v) 
monohydrate
;
_cell_volume   2134.790
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.414
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.076
_refine_ls_wR_factor_gt 0.076
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 12.940(3)
_cell_length_b 15.414(3)
_cell_length_c 10.703(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
S 1.02
V 1.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.4716(1) 0.9015(1) 0.1351(2)
S1 S 0.4459(3) 0.8104(2) 0.3106(3)
O1 O 0.6550(6) 1.1174(5) -0.0318(7)
O2 O 0.5762(5) 0.9764(4) 0.0704(7)
O3 O 0.4058(6) 0.9759(5) 0.2072(10)
O4 O 0.4001(6) 0.8636(5) 0.0236(9)
O5 O 0.2096(2) 0.1263(2) 0.2702(4)
N1 N 0.5970(6) 0.8044(5) 0.1209(8)
N2 N 0.5958(7) 0.7251(5) 0.1848(9)
N3 N 0.5195(8) 0.6508(5) 0.3429(9)
N4 N 0.0661(9) -0.0411(1) 0.1653(1)
C1 C 0.5255(8) 0.7237(6) 0.2731(9)
C2 C 0.6714(8) 0.8097(7) 0.0396(1)
C3 C 0.6984(8) 0.8833(7) -0.0288(1)
C4 C 0.6538(8) 0.9666(7) -0.0065(9)
C5 C 0.6991(9) 1.0372(7) -0.0645(1)
C6 C 0.7793(9) 1.0307(9) -0.1464(1)
C7 C 0.8149(1) 0.9477(1) -0.1800(2)
C8 C 0.7789(1) 0.8761(8) -0.1182(1)
C9 C 0.7111(1) 1.1946(8) -0.0656(2)
C10 C 0.0117(3) 0.0321(1) 0.2235(2)
C11 C -0.0486(2) 0.0944(1) 0.1479(2)
C12 C -0.0313(2) -0.0916(1) 0.1523(3)
C13 C -0.0386(2) -0.1848(1) 0.1322(3)
C14 C 0.0835(2) -0.0496(2) 0.0304(2)
C15 C 0.1728(2) 0.0146(2) 0.0570(4)
C16 C 0.1302(2) -0.1394(2) 0.3533(2)
C17 C 0.1422(2) -0.0889(2) 0.2401(3)
#END

data_CSD_CIF_VAXKAH
_audit_creation_date 2006-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VAXKAH
_database_code_depnum_ccdc_archive 'CCDC 285405'
_chemical_formula_sum 'C15 H17 Cu1 N3 O5 S1'
_chemical_formula_moiety
;
C15 H17 Cu1 N3 O5 S1
;
_journal_coden_Cambridge 603
_journal_volume 24
_journal_year 2005
_journal_page_first 1193
_journal_name_full 'Jiegou Huaxue(Chin.)(Chinese J.Struct.Chem.) '
loop_
_publ_author_name
"Yin-Zhuang Zhou"
"Jin-Fang Li"
"Shu-Jie Tu"
"Min Zhang"
_chemical_name_systematic
;
(2-Aminopyridine-N)-(taurine o-vanillin-N,O,O')-copper(ii)
;
_cell_volume   3219.552
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.712
_exptl_crystal_description 'rhombus platelet'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.03
_refine_ls_wR_factor_gt 0.03
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,z
_cell_length_a 11.921(4)
_cell_length_b 15.816(6)
_cell_length_c 17.076(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.40
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.50768(3) 0.08188(2) 0.43918(2)
S1 S 0.55561(8) 0.10828(6) 0.26227(5)
O1 O 0.36287(19) 0.14324(15) 0.66570(13)
O2 O 0.43088(16) 0.06715(12) 0.53845(11)
O3 O 0.5447(2) 0.14482(15) 0.34128(12)
O4 O 0.6393(2) 0.04336(19) 0.25978(16)
O5 O 0.5692(3) 0.17354(19) 0.20543(15)
N1 N 0.3789(2) 0.03124(15) 0.38458(14)
N2 N 0.65017(19) 0.13329(15) 0.48248(13)
H1 H 0.57010 0.23540 0.63270
H2 H 0.51290 0.16160 0.58740
N3 N 0.5729(2) 0.19465(18) 0.59236(16)
C1 C 0.3317(4) 0.1869(3) 0.7347(2)
H3 H 0.28270 0.23290 0.72140
H4 H 0.39760 0.20860 0.75990
H5 H 0.29360 0.14880 0.76950
C2 C 0.2812(3) 0.1191(2) 0.61534(18)
C3 C 0.1681(3) 0.1310(2) 0.6262(2)
H6 H 0.14210 0.15630 0.67190
C4 C 0.0928(3) 0.1054(3) 0.5693(2)
H7 H 0.01620 0.11100 0.57830
C5 C 0.1290(3) 0.0722(2) 0.5007(2)
H8 H 0.07730 0.05670 0.46250
C6 C 0.2443(2) 0.06109(19) 0.48689(17)
C7 C 0.3217(2) 0.08188(18) 0.54517(17)
C8 C 0.2794(2) 0.0293(2) 0.41204(18)
H9 H 0.22450 0.00490 0.38060
C9 C 0.3976(3) -0.0058(2) 0.30652(17)
H10 H 0.33080 -0.03630 0.29060
H11 H 0.45880 -0.04610 0.30950
C10 C 0.4250(3) 0.0600(2) 0.24566(19)
H12 H 0.36700 0.10300 0.24580
H13 H 0.42540 0.03380 0.19430
C11 C 0.7422(2) 0.1236(2) 0.43632(17)
H14 H 0.73670 0.08780 0.39330
C12 C 0.8412(3) 0.1628(2) 0.4491(2)
H15 H 0.90180 0.15410 0.41580
C13 C 0.8504(3) 0.2161(2) 0.5128(2)
H16 H 0.91750 0.24410 0.52270
C14 C 0.7617(3) 0.22736(19) 0.56040(18)
H17 H 0.76740 0.26330 0.60330
C15 C 0.6600(3) 0.18445(18) 0.54506(16)
#END

data_CSD_CIF_VAXKEL
_audit_creation_date 2006-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VAXKEL
_database_code_depnum_ccdc_archive 'CCDC 285407'
_chemical_formula_sum 'C30 H32 Cu2 N4 O10 S2'
_chemical_formula_moiety
;
C30 H32 Cu2 N4 O10 S2
;
_journal_coden_Cambridge 603
_journal_volume 24
_journal_year 2005
_journal_page_first 1193
_journal_name_full 'Jiegou Huaxue(Chin.)(Chinese J.Struct.Chem.) '
loop_
_publ_author_name
"Yin-Zhuang Zhou"
"Jin-Fang Li"
"Shu-Jie Tu"
"Min Zhang"
_chemical_name_systematic
;
bis(μ₂-Taurine o-vanillin-N,O,O,O')-bis(pyridine-N)-di-copper(ii)
;
_cell_volume   1569.139
_exptl_crystal_colour 'black'
_exptl_crystal_density_diffrn 1.693
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
_refine_special_details
;
The oxygen atoms of one of the sulfonate groups are disordered over two sets 
of positions with occupancies 0.774:0.226.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0351
_refine_ls_wR_factor_gt 0.0351
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 7.929(3)
_cell_length_b 17.038(5)
_cell_length_c 11.734(4)
_cell_angle_alpha 90
_cell_angle_beta 98.162(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.38
N 0.68
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.85175(5) 0.43348(2) 0.48309(3)
S1 S 0.81703(15) 0.25116(6) 0.50320(9)
O1 O 0.6924(3) 0.66481(13) 0.3638(2)
O2 O 0.8647(3) 0.53767(12) 0.42209(17)
O3 O 0.7606(7) 0.3294(2) 0.5179(4)
O4 O 0.9633(6) 0.2314(3) 0.5925(3)
O5 O 0.6900(6) 0.1931(2) 0.4985(5)
O6? O 0.8646(16) 0.3266(6) 0.5607(10)
O7? O 0.792(2) 0.1890(8) 0.5656(13)
O8? O 0.6250(14) 0.2758(9) 0.4435(11)
N1 N 0.9493(3) 0.39019(15) 0.3518(2)
N2 N 0.7294(3) 0.47593(15) 0.6093(2)
C1 C 0.6020(5) 0.7362(2) 0.3374(4)
H1 H 0.67530 0.77360 0.30760
H2 H 0.56540 0.75690 0.40590
H3 H 0.50440 0.72640 0.28080
C2 C 0.7403(4) 0.62279(19) 0.2754(3)
C3 C 0.7073(5) 0.6417(2) 0.1605(3)
H4 H 0.65100 0.68830 0.13790
C4 C 0.7576(5) 0.5918(2) 0.0776(3)
H5 H 0.73870 0.60630 0.00040
C5 C 0.8336(5) 0.5222(2) 0.1081(3)
H6 H 0.86320 0.48860 0.05180
C6 C 0.8680(4) 0.50056(19) 0.2255(3)
C7 C 0.8271(4) 0.55186(18) 0.3104(3)
C8 C 0.9434(4) 0.4248(2) 0.2539(3)
H7 H 0.99160 0.39890 0.19670
C9 C 1.0341(4) 0.3132(2) 0.3653(3)
H8 H 1.11850 0.31370 0.43380
H9 H 1.09250 0.30320 0.29950
C10 C 0.9067(5) 0.2486(2) 0.3752(3)
H10 H 0.96260 0.19840 0.36980
H11 H 0.81600 0.25240 0.31060
C11 C 0.7341(5) 0.4365(2) 0.7094(3)
H12 H 0.79440 0.38950 0.71880
C12 C 0.6533(5) 0.4629(3) 0.7979(3)
H13 H 0.66040 0.43480 0.86630
C13 C 0.5616(5) 0.5317(3) 0.7843(4)
H14 H 0.50500 0.55050 0.84290
C14 C 0.5554(5) 0.5721(2) 0.6825(3)
H15 H 0.49380 0.61860 0.67100
C15 C 0.6412(4) 0.54307(19) 0.5977(3)
H16 H 0.63780 0.57120 0.52950
Cu1B* Cu 1.14825(5) 0.56652(2) 0.51691(3)
S1B* S 1.18297(15) 0.74884(6) 0.49680(9)
O1B* O 1.3076(3) 0.33519(13) 0.6362(2)
O2B* O 1.1353(3) 0.46233(12) 0.57791(17)
O3B* O 1.2394(7) 0.6706(2) 0.4821(4)
O4B* O 1.0367(6) 0.7686(3) 0.4075(3)
O5B* O 1.3100(6) 0.8069(2) 0.5015(5)
N1B* N 1.0507(3) 0.60981(15) 0.6482(2)
N2B* N 1.2706(3) 0.52407(15) 0.3907(2)
C1B* C 1.3980(5) 0.2638(2) 0.6626(4)
H1B* H 1.32470 0.22640 0.69240
H2B* H 1.43460 0.24310 0.59410
H3B* H 1.49560 0.27360 0.71920
C2B* C 1.2597(4) 0.37721(19) 0.7246(3)
C3B* C 1.2927(5) 0.3583(2) 0.8395(3)
H4B* H 1.34900 0.31170 0.86210
C4B* C 1.2424(5) 0.4082(2) 0.9224(3)
H5B* H 1.26130 0.39370 0.99960
C5B* C 1.1664(5) 0.4778(2) 0.8919(3)
H6B* H 1.13680 0.51140 0.94820
C6B* C 1.1320(4) 0.49944(19) 0.7745(3)
C7B* C 1.1729(4) 0.44814(18) 0.6896(3)
C8B* C 1.0566(4) 0.5752(2) 0.7461(3)
H7B* H 1.00840 0.60110 0.80330
C9B* C 0.9659(4) 0.6868(2) 0.6347(3)
H8B* H 0.88150 0.68630 0.56620
H9B* H 0.90750 0.69680 0.70050
C10B* C 1.0933(5) 0.7514(2) 0.6248(3)
H10B* H 1.03740 0.80160 0.63020
H11B* H 1.18400 0.74760 0.68940
C11B* C 1.2659(5) 0.5635(2) 0.2906(3)
H12B* H 1.20560 0.61050 0.28120
C12B* C 1.3467(5) 0.5371(3) 0.2021(3)
H13B* H 1.33960 0.56520 0.13370
C13B* C 1.4384(5) 0.4683(3) 0.2157(4)
H14B* H 1.49500 0.44950 0.15710
C14B* C 1.4446(5) 0.4279(2) 0.3175(3)
H15B* H 1.50620 0.38140 0.32900
C15B* C 1.3588(4) 0.45693(19) 0.4023(3)
H16B* H 1.36220 0.42880 0.47050
#END

data_CSD_CIF_VIMRUE
_audit_creation_date 1991-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VIMRUE
_chemical_formula_sum 'C8 H9 N1 O3'
_chemical_formula_moiety
;
C8 H9 N1 O3
;
_journal_coden_Cambridge 3
_journal_volume 45
_journal_year 1991
_journal_page_first 285
_journal_name_full 'Acta Chem.Scand. '
loop_
_publ_author_name
"B.Jerslev"
"S.Larsen"
_chemical_name_systematic
;
4-Hydroxy-3-methoxybenzaldehyde oxime
;
_chemical_name_common
;
Vanillinoxime
;
_chemical_melting_point 390.65
_cell_volume    801.059
_exptl_crystal_density_diffrn 1.386
_exptl_special_details
;
Melting point range 390.65-392.15K
Destroyed by phase transition on cooling to 110K
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.053
_refine_ls_wR_factor_gt 0.053
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 6.3720(3)
_cell_length_b 16.6462(13)
_cell_length_c 7.5700(3)
_cell_angle_alpha 90
_cell_angle_beta 93.930(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.4997(3) 0.5602(1) 0.2310(3)
C2 C 0.5782(3) 0.6383(1) 0.2512(3)
C3 C 0.4612(3) 0.7026(1) 0.1845(3)
C4 C 0.2633(3) 0.6900(1) 0.0972(3)
C5 C 0.1852(3) 0.6135(1) 0.0796(4)
C6 C 0.3031(4) 0.5490(1) 0.1454(4)
C7 C 0.6208(4) 0.4903(1) 0.2965(4)
N1 N 0.7955(3) 0.4961(1) 0.3847(3)
O1 O 0.8827(3) 0.42024(8) 0.4275(3)
O2 O 0.1472(2) 0.75228(8) 0.0285(2)
O3 O 0.5217(2) 0.78123(9) 0.1926(2)
C8 C 0.7254(3) 0.7989(1) 0.2712(4)
#END

data_CSD_CIF_VUZVOB
_audit_creation_date 2003-03-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VUZVOB
_chemical_formula_sum 'C20 H26 Cu2 N2 O8'
_chemical_formula_moiety
;
C20 H26 Cu2 N2 O8
;
_journal_coden_Cambridge 1323
_journal_volume 55
_journal_year 2001
_journal_page_first 585
_journal_name_full 'Holzforschung '
loop_
_publ_author_name
"J.N.R.Ruddick"
"Changshi Xie"
"F.G.Herring"
_chemical_name_systematic
;
bis(μ₂-Ethanolamine)-bis(vanillin)-di-copper
;
_cell_volume    570.792
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.6
_exptl_crystal_description 'irregular'
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.034
_refine_ls_wR_factor_gt 0.034
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.1271(7)
_cell_length_b 10.8723(9)
_cell_length_c 6.360(1)
_cell_angle_alpha 97.08(1)
_cell_angle_beta 100.63(1)
_cell_angle_gamma 110.024(7)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cu 1.26
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.05297(5) 0.07863(5) 0.22317(8)
O1 O -0.1018(2) 0.0535(2) -0.0427(4)
O2 O 0.2244(2) 0.1116(2) 0.4761(4)
O3 O 0.2530(2) 0.2660(2) 0.1828(4)
O4 O 0.8613(3) 0.5792(2) 0.4197(5)
N1 N -0.0928(3) 0.1405(3) 0.3688(5)
C1 C -0.2149(4) 0.1544(4) 0.1945(7)
C2 C -0.2493(4) 0.0497(4) -0.0024(6)
C3 C 0.3669(3) 0.2007(3) 0.4882(5)
C4 C 0.3911(3) 0.2866(3) 0.3350(5)
C5 C 0.5386(4) 0.3815(3) 0.3472(5)
C6 C 0.6697(3) 0.3961(3) 0.5148(6)
C7 C 0.6497(4) 0.3145(4) 0.6666(6)
C8 C 0.5009(4) 0.2196(4) 0.6521(6)
C9 C 0.8258(4) 0.5006(4) 0.5391(6)
C10 C 0.2608(4) 0.3306(4) 0.0015(6)
Cu1A Cu -0.05297(5) -0.07863(5) -0.22317(8)
O1A O 0.1018(2) -0.0535(2) 0.0427(4)
C2A C 0.2493(4) -0.0497(4) 0.0024(6)
C1A C 0.2149(4) -0.1544(4) -0.1945(7)
N1A N 0.0928(3) -0.1405(3) -0.3688(5)
O2A O -0.2244(2) -0.1116(2) -0.4761(4)
C3A C -0.3669(3) -0.2007(3) -0.4882(5)
C4A C -0.3911(3) -0.2866(3) -0.3350(5)
O3A O -0.2530(2) -0.2660(2) -0.1828(4)
C10A C -0.2608(4) -0.3306(4) -0.0015(6)
C5A C -0.5386(4) -0.3815(3) -0.3472(5)
C6A C -0.6697(3) -0.3961(3) -0.5148(6)
C7A C -0.6497(4) -0.3145(4) -0.6666(6)
C8A C -0.5009(4) -0.2196(4) -0.6521(6)
C9A C -0.8258(4) -0.5006(4) -0.5391(6)
O4A O -0.8613(3) -0.5792(2) -0.4197(5)
#END

data_CSD_CIF_WAVZAU01
_audit_creation_date 1995-03-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WAVZAU01
_chemical_formula_sum 'C18 H20 N2 Ni1 O5'
_chemical_formula_moiety
;
C18 H18 N2 Ni1 O4,H2 O1
;
_journal_coden_Cambridge 601
_journal_volume 14
_journal_year 1993
_journal_page_first 897
_journal_name_full 'Gaodeng Xuexiao Huaxue Xuebao(Chin.)(Chem.J.Chin.Univ.(Chinese Edition)) '
loop_
_publ_author_name
"Liu De-Xin"
"Li Shu-Lan"
"Cui Xue-Gui"
"Li Xiao-Yan"
_chemical_name_systematic
;
(N,N'-bis(o-Vanillin)-ethylenediamine-N,N',O,O')-nickel(ii) monohydrate
;
_cell_volume   3560.747
_exptl_crystal_density_diffrn 1.5
_exptl_special_details
;
y(N1) is -0.0288, not -0.2888

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.071
_refine_ls_wR_factor_gt 0.071
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b n a'
_symmetry_Int_Tables_number 60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,z
3 1/2+x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 x,-1/2-y,-z
7 -1/2-x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 11.931(3)
_cell_length_b 15.233(4)
_cell_length_c 19.592(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Ni 1.50
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 Ni 0.9543(1) 0.0521(1) 0.1979(1)
O1 O 0.282(1) 0.2311(8) 0.3940(8)
O2 O 0.8618(7) 0.0459(6) 0.1213(4)
O3 O 0.8552(7) 0.1347(6) 0.2302(5)
O4 O 0.6993(9) 0.0517(8) 0.0301(6)
O5 O 0.6973(8) 0.2503(6) 0.2519(7)
N1 N 1.0581(9) -0.0288(7) 0.1666(6)
N2 N 1.0408(9) 0.0534(7) 0.2753(5)
C1 C 0.867(1) -0.0077(9) 0.0713(7)
C2 C 0.958(1) -0.0723(8) 0.0652(7)
C3 C 0.956(1) -0.1303(9) 0.0077(9)
C4 C 0.874(1) -0.1300(1) -0.0386(9)
C5 C 0.785(1) -0.068(1) -0.0337(8)
C6 C 0.784(1) -0.010(1) 0.0211(8)
C7 C 0.631(2) 0.075(2) -0.029(1)
C8 C 0.861(1) 0.1793(9) 0.2888(8)
C9 C 0.952(1) 0.169(1) 0.3378(8)
C10 C 0.949(2) 0.222(1) 0.3983(8)
C11 C 0.867(2) 0.283(1) 0.4090(1)
C12 C 0.779(1) 0.292(1) 0.3598(9)
C13 C 0.777(1) 0.2454(9) 0.3006(9)
C14 C 0.604(1) 0.309(1) 0.264(1)
C15 C 1.050(1) -0.0736(8) 0.1113(8)
C16 C 1.165(1) -0.029(1) 0.205(1)
C17 C 1.133(1) -0.015(1) 0.2789(8)
C18 C 1.037(1) 0.099(1) 0.3281(8)
#END

data_CSD_CIF_XACMOE
_audit_creation_date 2005-01-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XACMOE
_database_code_depnum_ccdc_archive 'CCDC 234734'
_chemical_formula_sum 'C22 H28 N4 O4 Zn1'
_chemical_formula_moiety
;
C22 H28 N4 O4 Zn1
;
_journal_coden_Cambridge 119
_journal_volume 701
_journal_year 2004
_journal_page_first 93
_journal_name_full 'J.Mol.Struct. '
loop_
_publ_author_name
"N.Chantarasiri"
"V.Ruangpornvisuti"
"N.Muangsin"
"H.Detsen"
"T.Mananunsap"
"C.Batiya"
"N.Chaichit"
_chemical_name_systematic
;
(N,N'''-bis(6-Methoxysalicylidene)triethylenetetramine)-zinc(ii)
;
_chemical_name_common
;
(N,N'''-bis(o-Vanillin)triethylenetetramine)-zinc(ii)
;
_cell_volume   2170.022
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.463
_exptl_special_details
;
isostructural with the nickel and iron analogues

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'methanol'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0274
_refine_ls_wR_factor_gt 0.0274
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 18.8355(3)
_cell_length_b 7.5508(1)
_cell_length_c 15.3870(1)
_cell_angle_alpha 90
_cell_angle_beta 97.428(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Zn 1.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
H1 H 0.1031(11) 0.378(5) 0.039(2)
H2 H -0.0880(15) 0.395(8) 0.125(4)
C1 C 0.1355(3) -0.1368(7) 0.0966(4)
C2 C 0.1799(3) -0.2605(7) 0.0551(5)
C3 C 0.2254(4) -0.3775(9) 0.1047(6)
H3 H 0.25210 -0.45790 0.07650
C4 C 0.2320(4) -0.3765(8) 0.1976(5)
C5 C 0.1880(4) -0.2587(10) 0.2387(5)
C6 C 0.1435(3) -0.1358(7) 0.1943(4)
C7 C 0.1100(3) -0.0052(6) 0.2438(4)
C8 C 0.0380(4) 0.2455(9) 0.2749(4)
C9 C -0.0353(4) 0.3114(11) 0.2398(4)
C10 C 0.0075(4) 0.5225(8) 0.1274(6)
C11 C 0.0176(4) 0.5244(8) 0.0316(5)
C12 C 0.0574(4) 0.3134(9) -0.0748(4)
H4 H 0.09360 0.22360 -0.07920
H5 H 0.06900 0.41630 -0.10800
C13 C -0.0181(4) 0.2405(9) -0.1128(4)
C14 C -0.0858(3) -0.0035(8) -0.0795(4)
C15 C -0.1202(3) -0.1315(7) -0.0276(4)
C16 C -0.1681(3) -0.2580(7) -0.0791(5)
C17 C -0.2021(5) -0.3765(10) -0.0392(6)
C18 C -0.2001(4) -0.3765(8) 0.0522(6)
C19 C -0.1546(3) -0.2578(8) 0.1018(4)
C20 C -0.1118(3) -0.1309(7) 0.0620(4)
C21 C 0.2155(4) -0.3597(10) -0.0769(6)
C22 C -0.1939(5) -0.3610(11) 0.2378(6)
N1 N 0.0651(3) 0.1153(6) 0.2130(3)
N2 N -0.0420(3) 0.1205(6) -0.0505(3)
N3 N -0.0380(3) 0.3647(6) 0.1465(4)
N4 N 0.0562(3) 0.3618(7) 0.0171(4)
O1 O 0.0925(2) -0.0301(5) 0.0477(2)
O2 O -0.0697(2) -0.0297(5) 0.1129(2)
O3 O -0.1472(3) -0.2515(6) 0.1952(3)
O4 O 0.1708(3) -0.2501(6) -0.0325(3)
Zn1 Zn 0.01154(7) 0.12996(2) 0.08128(8)
H6 H 0.266(2) -0.468(5) 0.237(3)
H7 H 0.2012(17) -0.248(4) 0.281(2)
H8 H 0.128(2) -0.012(5) 0.289(3)
H9 H 0.0460(18) 0.213(5) 0.323(2)
H10 H 0.083(2) 0.352(5) 0.268(3)
H11 H -0.0714(15) 0.216(4) 0.2401(18)
H12 H -0.0535(16) 0.396(4) 0.283(2)
H13 H 0.061(3) 0.504(6) 0.177(3)
H14 H -0.0194(19) 0.631(5) 0.158(2)
H15 H -0.0243(19) 0.517(4) 0.001(2)
H16 H 0.0364(19) 0.623(5) 0.032(2)
H17 H -0.0105(18) 0.171(4) -0.180(2)
H18 H -0.047(2) 0.335(5) -0.128(2)
H19 H -0.0992(17) -0.013(4) -0.153(2)
H20 H -0.1665(13) -0.254(3) -0.1536(16)
H21 H -0.227(3) -0.428(8) -0.052(4)
H22 H -0.2294(17) -0.443(5) 0.077(2)
H23 H 0.262(2) -0.322(5) -0.072(2)
H24 H 0.206(3) -0.468(6) -0.085(3)
H25 H 0.196(2) -0.361(5) -0.139(3)
H26 H -0.187(2) -0.300(6) 0.303(3)
H27 H -0.1881(19) -0.492(5) 0.215(2)
H28 H -0.254(2) -0.348(5) 0.205(3)
#END

data_CSD_CIF_YOYNOP
_audit_creation_date 1996-01-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YOYNOP
_chemical_formula_sum 'C9 H11 N3 O3'
_chemical_formula_moiety
;
C9 H11 N3 O3
;
_journal_coden_Cambridge 603
_journal_volume 14
_journal_year 1995
_journal_page_first 88
_journal_name_full 'Jiegou Huaxue(Chin.)(Chinese J.Struct.Chem.) '
loop_
_publ_author_name
"Li Shu-Lan"
"Liu De-Xin"
"Zhou Jian-Hua"
"Meng Fan-Qin"
_chemical_name_systematic
;
o-Vanillin semicarbazone
;
_cell_volume    950.871
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.46
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.058
_refine_ls_wR_factor_gt 0.058
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,z
_cell_length_a 6.596(6)
_cell_length_b 20.534(6)
_cell_length_c 7.108(6)
_cell_angle_alpha 90
_cell_angle_beta 99.00(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 1.0190(7) 0.1705(2) 0.6364(7)
O2 O 0.6716(7) 0.1050(2) 0.5426(6)
O3 O -0.0417(7) 0.0074(3) -0.2595(6)
N1 N 0.4060(8) 0.0773(3) -0.0149(8)
N2 N 0.2172(8) 0.0466(3) -0.0461(8)
N3 N 0.2489(9) 0.0386(3) -0.3679(8)
C1 C 0.472(1) 0.0907(4) 0.1613(9)
C2 C 0.137(1) 0.0304(3) -0.2287(9)
C3 C 0.666(1) 0.1263(3) 0.2101(9)
C4 C 0.758(1) 0.1328(3) 0.3970(1)
C5 C 0.9451(9) 0.1677(3) 0.4467(9)
C6 C 1.030(1) 0.1961(4) 0.3010(1)
C7 C 0.938(1) 0.1903(4) 0.1140(1)
C8 C 0.757(1) 0.1560(4) 0.0680(1)
C9 C 1.214(1) 0.2023(4) 0.6870(1)
H1 H 0.16600 0.03500 0.08200
H2 H 0.41600 0.06600 -0.29300
H3 H 0.20700 0.03300 -0.50000
H4 H 0.70700 0.10000 0.66600
H5 H 0.39300 0.07700 0.26000
H6 H 1.15700 0.22100 0.33000
H7 H 1.00100 0.21000 0.01300
H8 H 0.69300 0.15200 -0.06400
H9 H 1.25300 0.20200 0.82300
H10 H 1.31700 0.18100 0.62900
H11 H 1.20200 0.24700 0.64200
#END

data_CSD_CIF_YUHTEA
_audit_creation_date 1995-10-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YUHTEA
_chemical_formula_sum 'C8 H8 O3'
_chemical_formula_moiety
;
C8 H8 O3
;
_journal_coeditor_code "IUCr LI1126"
_journal_coden_Cambridge 591
_journal_volume 51
_journal_year 1995
_journal_page_first 1131
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"R.Velavan"
"P.Sureshkumar"
"K.Sivakumar"
"S.Natarajan"
_chemical_name_systematic
;
3-Methoxy-4-hydroxybenzaldehyde
;
_chemical_name_common
;
Vanillin-I
;
_cell_volume   1500.005
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.347
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.025
_refine_ls_wR_factor_gt 0.025
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 14.049(1)
_cell_length_b 7.8740(8)
_cell_length_c 15.017(1)
_cell_angle_alpha 90
_cell_angle_beta 115.45(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.5353(2) -0.1403(3) -0.1898(2)
C2 C -0.6376(2) -0.1900(3) -0.2551(2)
C3 C -0.6984(2) -0.2800(3) -0.2202(1)
C4 C -0.6580(2) -0.3225(3) -0.1203(1)
C5 C -0.5578(2) -0.2711(4) -0.0560(2)
C6 C -0.4971(2) -0.1802(3) -0.0912(2)
C7 C -0.4684(2) -0.0463(4) -0.2247(2)
C8 C -0.8469(2) -0.2927(4) -0.3769(2)
O1 O -0.4922(1) -0.0024(2) -0.3085(2)
O2 O -0.7993(1) -0.3332(2) -0.27468(9)
O3 O -0.7148(1) -0.4128(3) -0.0834(1)
C9 C -0.0811(2) 0.3711(3) -0.2820(2)
C10 C -0.1194(2) 0.3109(3) -0.2159(2)
C11 C -0.2175(2) 0.2403(3) -0.2499(2)
C12 C -0.2801(2) 0.2283(3) -0.3520(2)
C13 C -0.2421(2) 0.2893(4) -0.4167(2)
C14 C -0.1427(2) 0.3592(4) -0.3816(2)
C15 C 0.0241(2) 0.4459(4) -0.2465(2)
C16 C -0.2067(3) 0.1908(5) -0.0895(2)
O4 O 0.0852(1) 0.4656(3) -0.1616(1)
O5 O -0.2640(1) 0.1771(3) -0.1943(1)
O6 O -0.3772(1) 0.1597(3) -0.3889(1)
C17 C -0.0993(2) -0.1683(3) -0.2131(2)
C18 C -0.1988(2) -0.2257(3) -0.2797(2)
C19 C -0.2641(2) -0.3041(3) -0.2464(1)
C20 C -0.2314(2) -0.3264(3) -0.1445(1)
C21 C -0.1339(2) -0.2682(4) -0.0792(2)
C22 C -0.0686(2) -0.1896(4) -0.1131(2)
C23 C -0.0283(2) -0.0853(4) -0.2471(2)
C24 C -0.4045(2) -0.3334(6) -0.4071(2)
O7 O -0.0445(1) -0.0610(3) -0.3317(1)
O8 O -0.3620(1) -0.3656(2) -0.3034(1)
O9 O -0.2928(1) -0.4023(3) -0.1081(1)
C25 C 0.3563(2) 0.3354(3) -0.3111(2)
C26 C 0.3226(2) 0.2615(3) -0.2450(2)
C27 C 0.2240(2) 0.1904(3) -0.2789(1)
C28 C 0.1566(2) 0.1947(3) -0.3800(2)
C29 C 0.1899(2) 0.2683(3) -0.4455(2)
C30 C 0.2894(2) 0.3377(4) -0.4108(2)
C31 C 0.4609(2) 0.4114(4) -0.2760(2)
C32 C 0.2466(2) 0.1089(4) -0.1180(2)
O10 O 0.5264(1) 0.4147(3) -0.1917(1)
O11 O 0.1828(1) 0.1121(2) -0.22245(9)
O12 O 0.0588(1) 0.1277(3) -0.4165(1)
H1 H -0.665(2) -0.159(3) -0.327(2)
H2 H -0.538(2) -0.295(4) 0.011(2)
H3 H -0.425(2) -0.144(4) -0.047(2)
H4 H -0.395(2) -0.016(4) -0.170(2)
H5 H -0.916(2) -0.344(4) -0.399(2)
H6 H -0.808(2) -0.347(4) -0.411(2)
H7 H -0.850(2) -0.173(4) -0.389(2)
H8 H -0.779(2) -0.424(4) -0.125(2)
H9 H -0.074(2) 0.314(3) -0.148(2)
H10 H -0.290(2) 0.281(4) -0.486(2)
H11 H -0.118(2) 0.401(4) -0.428(2)
H12 H 0.044(2) 0.478(4) -0.303(2)
H13 H -0.195(2) 0.320(5) -0.071(2)
H14 H -0.134(3) 0.136(5) -0.06(3)
H15 H -0.246(3) 0.140(5) -0.061(3)
H16 H -0.390(2) 0.118(4) -0.340(2)
H17 H -0.221(2) -0.216(3) -0.353(2)
H18 H -0.113(2) -0.294(4) -0.011(2)
H19 H 0.000(2) -0.145(4) -0.070(2)
H20 H 0.038(2) -0.038(4) -0.195(2)
H21 H -0.361(2) -0.385(4) -0.437(2)
H22 H -0.407(2) -0.212(5) -0.422(2)
H23 H -0.471(2) -0.383(4) -0.434(2)
H24 H -0.350(2) -0.450(4) -0.152(2)
H25 H 0.370(2) 0.261(3) -0.179(2)
H26 H 0.143(2) 0.273(3) -0.513(2)
H27 H 0.312(2) 0.394(3) -0.458(2)
H28 H 0.474(2) 0.459(4) -0.334(2)
H29 H 0.320(2) 0.058(4) -0.102(2)
H30 H 0.254(2) 0.225(4) -0.095(2)
H31 H 0.205(2) 0.038(4) -0.091(2)
H32 H 0.050(2) 0.076(4) -0.372(2)
#END

data_CSD_CIF_HERWUX
_audit_creation_date 2007-01-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HERWUX
_database_code_depnum_ccdc_archive 'CCDC 626036'
_chemical_formula_sum 'C92 H140 Cl6 Cu2 N6 O38'
_chemical_formula_moiety
;
C32 H28 Cu2 O12,6(C10 H18 N1 1+),6(Cl1 O4 1-),2(H2 O1)
;
_journal_coden_Cambridge 1267
_journal_volume 221
_journal_year 2006
_journal_page_first 173
_journal_name_full 'Z.Kristallogr.-New Cryst.Struct. '
loop_
_publ_author_name
"Hong Lin"
"Hong Su"
"Yun-Long Feng"
_chemical_name_systematic
;
hexakis(Adamantylammonium) 
bis((μ₂-3-methoxysalicylaldehydato)-(3-methoxysalicylaldehydato)-copper(ii)
) hexaperchlorate dihydrate
;
_chemical_name_common
;
hexakis(Adamantylammonium) 
bis((mu!2$-o-vanillinato)-(o-vanillinato)-copper(ii)) hexaperchlorate 
dihydrate
;
_cell_volume   2618.435
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.445
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 293
_refine_special_details
;
Two O atoms in one anion are disordered equally over two positions.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0705
_refine_ls_wR_factor_gt 0.0705
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.819(3)
_cell_length_b 13.240(3)
_cell_length_c 16.721(3)
_cell_angle_alpha 95.25(3)
_cell_angle_beta 103.27(3)
_cell_angle_gamma 106.01(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cu 1.45
N 0.68
O 0.72
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.07905(4) -0.03411(4) 0.44311(3)
Cl1 Cl 0.32762(10) -0.02247(10) 0.20974(8)
Cl2 Cl 0.21382(10) 0.62791(9) 0.64106(6)
Cl3 Cl 0.33305(11) 0.47944(11) 0.20660(9)
O1 O 0.2259(3) -0.0516(3) 0.4520(2)
O2 O 0.1309(2) 0.1108(2) 0.43048(15)
O3 O 0.1640(3) 0.3119(3) 0.42605(18)
O4 O 0.0327(3) -0.1824(3) 0.45541(19)
O5 O -0.0734(2) -0.0310(2) 0.41044(16)
O6 O -0.2605(2) 0.0067(3) 0.3494(2)
O7 O 0.4178(4) 0.0668(5) 0.2301(5)
O8 O 0.3602(5) -0.1055(5) 0.2393(5)
O9 O 0.2654(7) -0.0457(6) 0.1281(4)
O10 O 0.2498(6) -0.0144(8) 0.2510(5)
O11 O 0.2587(5) 0.6728(5) 0.7250(3)
O12 O 0.1423(6) 0.5242(4) 0.6302(4)
O13 O 0.2941(5) 0.6333(6) 0.5979(4)
O14 O 0.1484(6) 0.6874(6) 0.6025(4)
O15 O 0.4347(5) 0.4673(6) 0.2262(6)
O16 O 0.2704(7) 0.4500(7) 0.1221(4)
O17? O 0.3061(11) 0.3690(8) 0.2245(8)
O18 O 0.2472(8) 0.4568(10) 0.2450(7)
O19 O 0.3638(7) 0.5928(6) 0.2043(6)
O20? O 0.3286(14) 0.5370(12) 0.2795(9)
O21 O 0.2337(5) 0.7260(5) 0.4360(3)
H1 H 0.224(6) 0.784(3) 0.446(5)
H2 H 0.169(3) 0.683(4) 0.423(5)
N1 N 0.4929(3) 0.2716(3) 0.1862(2)
H3 H 0.45740 0.31890 0.19730
H4 H 0.45590 0.20730 0.19560
H5 H 0.56380 0.29320 0.21930
N2 N -0.0555(3) 0.1560(3) 0.33064(18)
H6 H -0.09100 0.20410 0.33970
H7 H -0.09330 0.09270 0.34130
H8 H 0.01490 0.17810 0.36440
N3 N 0.2106(3) 0.6975(3) 0.2638(2)
H9 H 0.24300 0.64870 0.24970
H10 H 0.24900 0.76170 0.25510
H11 H 0.21130 0.70070 0.31790
C1 C 0.3263(4) 0.1270(5) 0.4466(3)
C2 C 0.2338(3) 0.1684(4) 0.4371(2)
C3 C 0.2548(4) 0.2784(4) 0.4338(3)
C4 C 0.3610(5) 0.3426(5) 0.4360(4)
H12 H 0.37400 0.41680 0.43240
C5 C 0.4501(6) 0.2993(7) 0.4447(5)
H13 H 0.52420 0.34430 0.44730
C6 C 0.4345(5) 0.1945(6) 0.4494(4)
H14 H 0.49660 0.16610 0.45480
C7 C 0.3124(4) 0.0191(5) 0.4513(3)
H15 H 0.37840 -0.00280 0.45400
C8 C 0.1778(6) 0.4237(4) 0.4265(3)
H16 H 0.10630 0.43600 0.42080
H17 H 0.22950 0.46430 0.47770
H18 H 0.20690 0.44510 0.38050
C9 C -0.1630(4) -0.2210(4) 0.3896(2)
C10 C -0.1625(3) -0.1154(3) 0.3839(2)
C11 C -0.2674(4) -0.0981(4) 0.3492(2)
C12 C -0.3649(4) -0.1827(5) 0.3204(3)
H19 H -0.43500 -0.17000 0.29750
C13 C -0.3619(5) -0.2874(5) 0.3262(3)
H20 H -0.42980 -0.34600 0.30480
C14 C -0.2656(5) -0.3062(4) 0.3609(3)
H21 H -0.26530 -0.37770 0.36620
C15 C -0.0645(5) -0.2449(4) 0.4284(3)
H22 H -0.07390 -0.31770 0.43540
C16 C -0.3628(4) 0.0314(5) 0.3236(4)
H23 H -0.34690 0.10710 0.32680
H24 H -0.40070 -0.00300 0.26730
H25 H -0.40990 0.00680 0.35930
C17 C 0.4968(3) 0.2636(3) 0.0970(3)
C18 C 0.5597(4) 0.3719(4) 0.0826(3)
H26 H 0.63440 0.39530 0.11930
H27 H 0.52180 0.42240 0.09450
C19 C 0.5641(4) 0.3646(4) -0.0085(3)
H28 H 0.60440 0.43320 -0.01790
C20 C 0.6238(4) 0.2855(4) -0.0278(4)
H29 H 0.69980 0.30870 0.00690
H30 H 0.62650 0.28060 -0.08490
C21 C 0.5623(4) 0.1760(4) -0.0109(3)
H31 H 0.60030 0.12580 -0.02320
C22 C 0.4420(5) 0.1404(4) -0.0687(3)
H32 H 0.40210 0.07100 -0.06050
H33 H 0.44430 0.13640 -0.12580
C23 C 0.3828(4) 0.2207(4) -0.0495(3)
H34 H 0.30760 0.19730 -0.08550
C24 C 0.3772(4) 0.2267(4) 0.0410(3)
H35 H 0.33870 0.27680 0.05250
H36 H 0.33690 0.15850 0.05110
C25 C 0.4449(4) 0.3300(4) -0.0644(3)
H37 H 0.44630 0.32620 -0.12180
H38 H 0.40680 0.38030 -0.05250
C26 C 0.5580(4) 0.1837(4) 0.0792(3)
H39 H 0.51780 0.11490 0.08830
H40 H 0.63260 0.20540 0.11600
C27 C -0.0510(3) 0.1438(3) 0.2418(2)
C28 C 0.0128(4) 0.2511(3) 0.2252(2)
H41 H 0.08750 0.27590 0.26180
H42 H -0.02540 0.30210 0.23500
C29 C 0.0176(4) 0.2402(4) 0.1343(2)
H43 H 0.05820 0.30730 0.12270
C30 C 0.0776(4) 0.1583(4) 0.1194(3)
H44 H 0.15230 0.18150 0.15600
H45 H 0.08360 0.15180 0.06300
C31 C 0.0134(4) 0.0519(4) 0.1361(3)
H46 H 0.05160 0.00120 0.12550
C32 C -0.1052(4) 0.0149(4) 0.0788(3)
H47 H -0.14530 -0.05310 0.08940
H48 H -0.10270 0.00720 0.02170
C33 C -0.1650(4) 0.0963(4) 0.0949(2)
H49 H -0.24000 0.07280 0.05860
C34 C -0.1708(3) 0.1056(4) 0.1854(2)
H50 H -0.20920 0.15630 0.19540
H51 H -0.21160 0.03830 0.19670
C35 C -0.1020(4) 0.2026(4) 0.0773(3)
H52 H -0.10010 0.19610 0.02010
H53 H -0.14000 0.25380 0.08700
C36 C 0.0094(4) 0.0624(4) 0.2266(2)
H54 H -0.03050 -0.00530 0.23770
H55 H 0.08430 0.08500 0.26290
C37 C 0.0910(3) 0.6662(3) 0.2115(2)
C38 C 0.0364(4) 0.7490(3) 0.2360(3)
H56 H 0.07700 0.81760 0.22670
H57 H 0.03830 0.75350 0.29400
C39 C -0.0846(4) 0.7174(4) 0.1830(3)
H58 H -0.12000 0.76850 0.19860
C40 C -0.1500(4) 0.6076(4) 0.1951(3)
H59 H -0.22580 0.58810 0.16060
H60 H -0.15270 0.60940 0.25220
C41 C -0.0945(4) 0.5258(4) 0.1715(3)
H61 H -0.13560 0.45700 0.18010
C42 C -0.0951(4) 0.5232(4) 0.0799(3)
H62 H -0.17140 0.50300 0.04600
H63 H -0.06110 0.47130 0.06370
C43 C -0.0298(4) 0.6334(4) 0.0671(2)
H64 H -0.02990 0.63100 0.00960
C44 C 0.0914(4) 0.6628(4) 0.1202(2)
H65 H 0.12680 0.61190 0.10450
H66 H 0.13330 0.73160 0.11230
C45 C -0.0846(4) 0.7142(4) 0.0911(3)
H67 H -0.04400 0.78340 0.08300
H68 H -0.16060 0.69560 0.05680
C46 C 0.0275(4) 0.5569(3) 0.2248(3)
H69 H 0.02910 0.55860 0.28260
H70 H 0.06280 0.50560 0.20960
Cu1A* Cu -0.07905(4) 0.03411(4) 0.55689(3)
O1A* O -0.2259(3) 0.0516(3) 0.5480(2)
O2A* O -0.1309(2) -0.1108(2) 0.56952(15)
O3A* O -0.1640(3) -0.3119(3) 0.57395(18)
O4A* O -0.0327(3) 0.1824(3) 0.54459(19)
O5A* O 0.0734(2) 0.0310(2) 0.58956(16)
O6A* O 0.2605(2) -0.0067(3) 0.6506(2)
C1A* C -0.3263(4) -0.1270(5) 0.5534(3)
C2A* C -0.2338(3) -0.1684(4) 0.5629(2)
C3A* C -0.2548(4) -0.2784(4) 0.5662(3)
C4A* C -0.3610(5) -0.3426(5) 0.5640(4)
H12A* H -0.37400 -0.41680 0.56760
C5A* C -0.4501(6) -0.2993(7) 0.5553(5)
H13A* H -0.52420 -0.34430 0.55270
C6A* C -0.4345(5) -0.1945(6) 0.5506(4)
H14A* H -0.49660 -0.16610 0.54520
C7A* C -0.3124(4) -0.0191(5) 0.5487(3)
H15A* H -0.37840 0.00280 0.54600
C8A* C -0.1778(6) -0.4237(4) 0.5735(3)
H16A* H -0.10630 -0.43600 0.57920
H17A* H -0.22950 -0.46430 0.52230
H18A* H -0.20690 -0.44510 0.61950
C9A* C 0.1630(4) 0.2210(4) 0.6104(2)
C10A* C 0.1625(3) 0.1154(3) 0.6161(2)
C11A* C 0.2674(4) 0.0981(4) 0.6508(2)
C12A* C 0.3649(4) 0.1827(5) 0.6796(3)
H19A* H 0.43500 0.17000 0.70250
C13A* C 0.3619(5) 0.2874(5) 0.6738(3)
H20A* H 0.42980 0.34600 0.69520
C14A* C 0.2656(5) 0.3062(4) 0.6391(3)
H21A* H 0.26530 0.37770 0.63380
C15A* C 0.0645(5) 0.2449(4) 0.5716(3)
H22A* H 0.07390 0.31770 0.56460
C16A* C 0.3628(4) -0.0314(5) 0.6764(4)
H23A* H 0.34690 -0.10710 0.67320
H24A* H 0.40070 0.00300 0.73270
H25A* H 0.40990 -0.00680 0.64070
#END

data_CSD_CIF_KERDUH
_audit_creation_date 2006-12-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KERDUH
_database_code_depnum_ccdc_archive 'CCDC 627450'
_chemical_formula_sum 'C15 H14 O3'
_chemical_formula_moiety
;
C15 H14 O3
;
_journal_coeditor_code "IUCr CI2177"
_journal_coden_Cambridge 1370
_journal_volume 62
_journal_year 2006
_journal_page_first o4768
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"M.H.Al-Douh"
"S.A.Hamid"
"H.Osman"
"Shea-Lin Ng"
"Hoong-Kun Fun"
_chemical_name_systematic
;
2-Benzyloxy-3-methoxybenzaldehyde
;
_chemical_name_common
;
benzyl-o-vanillin
;
_cell_volume   1213.546
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.326
_exptl_crystal_description 'Block'
_exptl_crystal_preparation 'dimethylsulfoxide'
_diffrn_ambient_temperature 100.00
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0512
_refine_ls_wR_factor_gt 0.0512
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.7203(3)
_cell_length_b 4.6599(1)
_cell_length_c 19.1552(5)
_cell_angle_alpha 90
_cell_angle_beta 97.736(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.24967(6) 0.4566(2) 0.19435(4)
O2 O 0.15121(7) 0.8557(2) 0.11002(5)
O3 O 0.53300(7) 0.2543(3) 0.18646(6)
C1 C 0.10116(10) 0.3463(3) 0.31107(7)
H1 H 0.04680 0.43300 0.28000
C2 C 0.07903(10) 0.1453(3) 0.36035(7)
H2 H 0.01370 0.09870 0.36480
C3 C 0.15411(11) 0.0169(3) 0.40541(7)
H3 H 0.13710 -0.12800 0.44000
C4 C 0.25144(10) 0.0895(3) 0.40141(7)
H4 H 0.30650 -0.00490 0.43080
C5 C 0.27336(10) 0.2910(3) 0.35247(7)
H5 H 0.33910 0.33860 0.35000
C6 C 0.19853(9) 0.4203(3) 0.30677(6)
C7 C 0.22382(10) 0.6285(3) 0.25266(6)
H6 H 0.28150 0.75410 0.27000
H7 H 0.16550 0.75520 0.23660
C8 C 0.29716(9) 0.6021(3) 0.14646(6)
C9 C 0.39399(9) 0.5294(3) 0.13948(6)
C10 C 0.44022(10) 0.6563(3) 0.08615(7)
H8 H 0.50690 0.60770 0.07890
C11 C 0.39033(10) 0.8565(4) 0.04213(7)
H9 H 0.42270 0.95420 0.00200
C12 C 0.29406(10) 0.9344(3) 0.04955(7)
H10 H 0.25920 1.06920 0.01790
C13 C 0.24684(9) 0.8069(3) 0.10099(6)
C14 C 0.10257(10) 1.0890(3) 0.07147(7)
H11 H 0.13840 1.26330 0.08330
H12 H 0.03710 1.10760 0.08330
H13 H 0.09960 1.05300 0.02190
C15 C 0.44779(10) 0.3164(3) 0.18791(7)
H14 H 0.41010 0.23080 0.22290
#END

data_CSD_CIF_NEDPAO01
_audit_creation_date 2007-01-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NEDPAO01
_database_code_depnum_ccdc_archive 'CCDC 296921'
_chemical_formula_sum 'C16 H18 Cu1 O8'
_chemical_formula_moiety
;
C16 H18 Cu1 O8
;
_journal_coden_Cambridge 580
_journal_volume 25
_journal_year 2006
_journal_page_first 2824
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"B.Kozlevcar"
"A.Golobic"
"P.Strauch"
_chemical_name_systematic
;
cis-diaqua-bis(4-formyl-2-methoxyphenolato-O,O')-copper(ii)
;
_chemical_name_common
;
cis-diaqua-bis(vanillinato)-copper(ii)
;
_cell_volume   1716.585
_exptl_crystal_colour 'yellow-green'
_exptl_crystal_density_diffrn 1.555
_exptl_special_details
;
polymorph ii
Alternative space group of P2(1)/n with a=23.3084(3), b=10.4922(2), 
c=7.7401(1) and beta=114.9252(7) also given in paper to allow a more adequate 
comparison with the room temperature structure
;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 115
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.026
_refine_ls_wR_factor_gt 0.026
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 7.7401(1)
_cell_length_b 10.4922(2)
_cell_length_c 21.2398(3)
_cell_angle_alpha 90
_cell_angle_beta 95.6277(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.52
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.24636(1) 0.66928(1) 0.50212(0)
O1 O 0.32066(11) 0.80362(8) 0.57640(4)
O2 O 0.16581(11) 0.82915(8) 0.42718(4)
O3 O 0.36832(12) 0.52113(8) 0.56179(4)
O4 O 0.03747(10) 0.67596(7) 0.54380(4)
O5 O 0.45181(10) 0.69931(7) 0.46101(4)
O6 O 0.14710(11) 0.53876(8) 0.43866(4)
O7 O 0.00328(12) 0.89360(9) 0.82105(4)
O8 O 0.49612(12) 0.92497(9) 0.18582(4)
C1 C 0.08729(16) 0.84941(11) 0.71899(6)
C2 C 0.40846(16) 0.87892(11) 0.28721(5)
C3 C 0.22168(15) 0.85893(11) 0.67903(6)
C4 C 0.27189(16) 0.88708(11) 0.32631(6)
C5 C 0.20111(15) 0.80242(10) 0.62064(5)
C6 C 0.28869(15) 0.82943(10) 0.38466(5)
C7 C 0.04893(16) 0.7330(1) 0.59932(5)
C8 C 0.44072(15) 0.75873(10) 0.40632(5)
C9 C -0.08521(15) 0.72789(11) 0.63931(6)
C10 C 0.57643(15) 0.75547(11) 0.36705(6)
C11 C -0.06551(16) 0.78493(11) 0.69778(6)
C12 C 0.56029(16) 0.81414(12) 0.30890(6)
C13 C 0.48257(18) 0.86653(15) 0.59234(7)
C14 C 0.00763(17) 0.89542(15) 0.41012(7)
C15 C 0.11129(17) 0.90119(12) 0.78272(6)
C16 C 0.38701(17) 0.93175(12) 0.22348(6)
H1 H 0.3255(14) 0.9076(13) 0.6899(7)
H2 H 0.1668(13) 0.9336(11) 0.3132(6)
H3 H -0.1881(15) 0.6812(13) 0.6272(7)
H4 H 0.6744(16) 0.7062(15) 0.3823(7)
H5 H -0.1577(16) 0.7798(15) 0.7244(6)
H6 H 0.6551(18) 0.8053(16) 0.2832(7)
H7 H 0.2213(14) 0.9390(14) 0.7928(7)
H8 H 0.2748(15) 0.9684(17) 0.2123(8)
H9 H 0.418(2) 0.5364(19) 0.6033(5)
H10 H 0.090(2) 0.5593(18) 0.3978(5)
H11 H 0.411(2) 0.444(1) 0.5502(8)
H12 H 0.0955(19) 0.4628(11) 0.4503(8)
H13 H 0.458(2) 0.9562(10) 0.5976(8)
H14 H 0.028(2) 0.9863(9) 0.4058(7)
H15 H 0.536(3) 0.8255(18) 0.6299(7)
H16 H -0.058(2) 0.8800(17) 0.4452(6)
H17 H 0.540(2) 0.8492(18) 0.5561(6)
H18 H -0.054(3) 0.860(2) 0.3725(7)
#END

data_CSD_CIF_HETJAS
_audit_creation_date 2007-04-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HETJAS
_database_code_depnum_ccdc_archive 'CCDC 275228'
_chemical_formula_sum 'C8 H9 Cl1 O8 Pb1'
_chemical_formula_moiety
;
(C8 H9 O4 Pb1 1+)n,n(Cl1 O4 1-)
;
_journal_coden_Cambridge 923
_journal_volume 36
_journal_year 2006
_journal_page_first 385
_journal_name_full 'Synth.React.Inorg.,Met.-Org.,Nano-Met.Chem. '
loop_
_publ_author_name
"Hu Chen"
"Xing-You Xu"
"Jian Gao"
"Xu-Jie Yang"
"Lu-De Lu"
"Xin Wang"
_chemical_name_systematic
;
catena-((μ₃-3-Methoxy-4-hydroxybenzaldehyde)-aqua-lead(ii) perchlorate)
;
_chemical_name_common
;
catena-((mu!3$-Vanillin)-aqua-lead(ii) perchlorate)
;
_cell_volume    584.672
_exptl_crystal_density_diffrn 2.702
_diffrn_ambient_temperature 294
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0399
_refine_ls_wR_factor_gt 0.0399
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.312(5)
_cell_length_b 9.047(6)
_cell_length_c 9.063(7)
_cell_angle_alpha 98.484(12)
_cell_angle_beta 92.916(11)
_cell_angle_gamma 98.600(11)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
O 0.68
Pb 1.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pb1 Pb 0.87508(6) -0.00119(5) 0.68777(5)
O1 O 0.8881(12) 0.0984(9) 0.4674(9)
O2 O 0.8836(12) 0.2934(10) 0.7146(9)
O3 O 0.6810(16) 0.7681(11) 0.5112(12)
O4 O 0.5394(13) 0.0581(11) 0.6642(12)
H1 H 0.52760 0.15130 0.65370
H2 H 0.43130 0.00750 0.68460
C1 C 0.8323(16) 0.2336(13) 0.4527(13)
C2 C 0.7742(18) 0.2659(16) 0.3155(13)
H3 H 0.77220 0.19450 0.23010
C3 C 0.7192(17) 0.4034(14) 0.3041(13)
H4 H 0.67910 0.42420 0.21140
C4 C 0.7236(16) 0.5112(14) 0.4318(14)
C5 C 0.6719(19) 0.6583(15) 0.4150(17)
H5 H 0.62710 0.66880 0.31980
C6 C 0.7759(16) 0.4776(14) 0.5725(13)
H6 H 0.77490 0.54800 0.65820
C7 C 0.8281(16) 0.3411(14) 0.5829(13)
C8 C 0.846(2) 0.3824(19) 0.8514(14)
H7 H 0.90200 0.48580 0.85420
H8 H 0.89570 0.34360 0.93510
H9 H 0.71410 0.37720 0.85610
Cl1 Cl 0.7337(5) 0.8105(4) 0.0054(4)
O5 O 0.633(2) 0.896(2) -0.0712(19)
O6 O 0.899(2) 0.7946(17) -0.0693(17)
O7 O 0.635(2) 0.6639(17) 0.0100(17)
O8 O 0.7813(19) 0.8829(16) 0.1559(13)
Pb1A* Pb 1.12492(6) 0.00119(5) 0.31223(5)
Pb1* Pb 0.87508(6) 0.99881(5) 0.68777(5)
O1A* O 1.1119(12) -0.0984(9) 0.5326(9)
O3* O 0.6810(16) -0.2319(11) 0.5112(12)
#END
