#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051428
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              573
_journal_page_last               575
_journal_paper_doi               10.1039/a900947g
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C15.5 H15 Cd Cl N8 O7'
_chemical_formula_weight         573.21
_chemical_name_common            '[Cd2(4-apy)3(NO3)4](CH2Cl2)(H2O)2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 122.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.197(5)
_cell_length_b                   11.166(12)
_cell_length_c                   21.389(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4282(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.778
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C15.50 H15 Cd Cl N8 O7'
_cod_database_code               7051428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd 0.21593(2) 0.88306(3) 0.84283(2) 0.02657(14) Uani 1 d U . .
N1 N 0.3064(2) 0.7427(4) 0.8976(3) 0.0308(10) Uani 1 d U . .
C1 C 0.0577(7) 0.5509(12) 0.6847(7) 0.059(3) Uani 0.50 d PDU A -1
H1A H 0.0445 0.6367 0.6812 0.070 Uiso 0.50 calc PR A -1
H1B H 0.1128 0.5453 0.7142 0.070 Uiso 0.50 calc PR A -1
Cl1 Cl 0.0261(2) 0.4989(4) 0.5975(2) 0.0611(10) Uani 0.50 d PDU A -1
O1W O 0.0777(7) 0.6741(12) 0.6453(7) 0.075(3) Uiso 0.50 d P B -2
C2 C 0.2938(3) 0.6266(5) 0.8796(3) 0.0395(15) Uani 1 d U . .
H2 H 0.2439 0.6026 0.8453 0.047 Uiso 1 calc R . .
N2 N 0.4697(3) 0.4811(5) 0.9783(3) 0.0360(11) Uani 1 d U . .
Cl2 Cl 0.0217(3) 0.4724(5) 0.7352(3) 0.0899(15) Uani 0.50 d PDU A -1
O2W O 0.0045(13) 0.496(2) 0.5322(11) 0.141(7) Uiso 0.50 d P C -2
C3 C 0.3473(3) 0.5406(6) 0.9066(3) 0.0408(15) Uani 1 d U . .
H3 H 0.3357 0.4590 0.8927 0.049 Uiso 1 calc R . .
C4 C 0.4164(3) 0.5763(5) 0.9533(3) 0.0332(13) Uani 1 d U . .
C5 C 0.4300(3) 0.6951(6) 0.9722(4) 0.0401(15) Uani 1 d U . .
H5 H 0.4797 0.7213 1.0058 0.048 Uiso 1 calc R . .
C6 C 0.3737(3) 0.7751(6) 0.9437(4) 0.0393(15) Uani 1 d U . .
H6 H 0.3842 0.8568 0.9580 0.047 Uiso 1 calc R . .
N10 N 0.1236(3) 0.7489(5) 0.8771(3) 0.0466(13) Uani 1 d U . .
O13 O 0.0778(4) 0.6968(7) 0.8865(4) 0.098(3) Uani 1 d U . .
O12 O 0.1585(2) 0.8360(4) 0.9180(3) 0.0479(11) Uani 1 d U . .
O11 O 0.1350(2) 0.7219(4) 0.8246(2) 0.0396(10) Uani 1 d U . .
N20 N 0.2647(3) 0.8717(5) 0.7357(3) 0.0404(12) Uani 1 d U . .
O21 O 0.2169(3) 0.7997(4) 0.7307(2) 0.0464(11) Uani 1 d U . .
O23 O 0.2922(3) 0.8641(5) 0.6941(3) 0.0564(13) Uani 1 d U . .
O22 O 0.2842(2) 0.9534(4) 0.7845(2) 0.0422(10) Uani 1 d U . .
N31 N 0.1172(2) 0.9915(5) 0.7604(3) 0.0328(11) Uani 1 d U . .
C32 C 0.0585(3) 0.9342(7) 0.7104(3) 0.0442(16) Uani 1 d U . .
H32 H 0.0579 0.8491 0.7117 0.053 Uiso 1 calc R . .
C33 C -0.0011(3) 0.9929(8) 0.6571(4) 0.0518(18) Uani 1 d U . .
H33 H -0.0437 0.9498 0.6208 0.062 Uiso 1 calc R . .
C34 C -0.0004(3) 1.1125(8) 0.6552(3) 0.0508(17) Uani 1 d U . .
C35 C 0.0584(4) 1.1742(7) 0.7061(4) 0.0568(19) Uani 1 d U . .
H35 H 0.0589 1.2593 0.7059 0.068 Uiso 1 calc R . .
C36 C 0.1173(3) 1.1105(6) 0.7583(3) 0.0417(15) Uani 1 d U . .
H36 H 0.1605 1.1523 0.7949 0.050 Uiso 1 calc R . .
N61 N 0.2733(2) 1.0322(4) 0.9301(3) 0.0342(11) Uani 1 d U . .
C62 C 0.2834(4) 1.0197(8) 0.9989(4) 0.060(2) Uani 1 d U . .
H62 H 0.2567 0.9581 1.0057 0.072 Uiso 1 calc R . .
N62 N 0.4192(4) 1.2444(7) 1.1080(4) 0.068(2) Uani 1 d U . .
C63 C 0.3295(5) 1.0904(9) 1.0577(5) 0.075(3) Uani 1 d U . .
H63 H 0.3371 1.0786 1.1052 0.091 Uiso 1 calc R . .
N63 N 0.4380(4) 1.3326(7) 1.0938(4) 0.0678(19) Uani 1 d U . .
C64 C 0.3649(4) 1.1822(7) 1.0429(4) 0.0515(18) Uani 1 d U . .
C65 C 0.3549(3) 1.1978(6) 0.9731(4) 0.0447(15) Uani 1 d U . .
H65 H 0.3798 1.2605 0.9646 0.054 Uiso 1 calc R . .
C66 C 0.3085(3) 1.1207(6) 0.9174(4) 0.0432(15) Uani 1 d U . .
H66 H 0.3010 1.1296 0.8697 0.052 Uiso 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd N31 2.240(4) . y
Cd N1 2.260(5) . y
Cd N61 2.305(5) . y
Cd O11 2.370(4) . y
Cd O22 2.489(5) . y
Cd O12 2.535(5) . y
Cd O21 2.583(5) . y
N1 C6 1.280(7) . ?
N1 C2 1.339(8) . ?
C1 Cl1 1.712(12) . ?
C1 Cl2 1.842(13) . ?
C2 C3 1.358(8) . ?
N2 N2 1.192(10) 5_667 ?
N2 C4 1.431(7) . ?
C3 C4 1.319(8) . ?
C4 C5 1.372(9) . ?
C5 C6 1.349(8) . ?
N10 O13 1.237(8) . ?
N10 O12 1.252(7) . ?
N10 O11 1.304(7) . ?
N20 O21 1.252(7) . ?
N20 O22 1.277(7) . ?
N20 O23 1.300(7) . ?
N31 C32 1.296(8) . ?
N31 C36 1.329(8) . ?
C32 C33 1.338(8) . ?
C33 C34 1.337(11) . ?
C34 C35 1.328(11) . ?
C34 N63 1.407(8) 8_475 ?
C35 C36 1.351(8) . ?
N61 C66 1.349(8) . ?
N61 C62 1.377(9) . ?
C62 C63 1.360(10) . ?
N62 N63 1.162(10) . ?
N62 C64 1.427(8) . ?
C63 C64 1.402(11) . ?
N63 C34 1.407(8) 8_576 ?
C64 C65 1.403(10) . ?
C65 C66 1.371(9) . ?
