#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051427.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_7051427
_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 H13 Cl Co N8 O6'
_chemical_formula_weight         501.72
_chemical_name_common            {[Co2(4-apy)3(NO3)4]CH2Cl2}
_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                 119.27(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.802(9)
_cell_length_b                   11.124(4)
_cell_length_c                   20.806(9)
_cell_measurement_temperature    150(2)
_cell_volume                     4200(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.587
_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 H13 Cl Co N8 O6'
_cod_database_code               7051427
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
Co Co 0.71781(4) 0.88374(7) 0.84279(5) 0.0225(3) Uani 1 d U . .
N1 N 0.6244(3) 0.9897(5) 0.7667(3) 0.0276(11) Uani 1 d U . .
C2 C 0.6236(4) 1.1093(7) 0.7675(4) 0.0363(15) Uani 1 d U . .
H2 H 0.6648 1.1505 0.8052 0.044 Uiso 1 calc R . .
C3 C 0.5644(4) 1.1766(7) 0.7149(4) 0.0458(18) Uani 1 d U . .
H3 H 0.5656 1.2620 0.7167 0.055 Uiso 1 calc R . .
C4 C 0.5037(4) 1.1167(8) 0.6598(4) 0.0421(16) Uani 1 d U . .
C5 C 0.5035(4) 0.9947(8) 0.6592(4) 0.0399(16) Uani 1 d U . .
H5 H 0.4626 0.9511 0.6229 0.048 Uiso 1 calc R . .
C6 C 0.5643(3) 0.9360(7) 0.7128(4) 0.0326(15) Uani 1 d U . .
H6 H 0.5638 0.8507 0.7115 0.039 Uiso 1 calc R . .
N7 N 0.4403(4) 1.1735(7) 0.5950(4) 0.0483(16) Uani 1 d U . .
N10 N 0.6254(3) 0.7659(6) 0.8732(3) 0.0350(13) Uani 1 d U . .
O11 O 0.6422(3) 0.7356(4) 0.8237(3) 0.0408(11) Uani 1 d U . .
O12 O 0.6606(3) 0.8535(5) 0.9131(3) 0.0408(11) Uani 1 d U . .
O13 O 0.5770(3) 0.7145(6) 0.8794(4) 0.0641(18) Uani 1 d U . .
N20 N 0.7560(3) 0.8691(5) 0.7359(3) 0.0332(12) Uani 1 d U . .
O21 O 0.7777(3) 0.9498(4) 0.7878(3) 0.0348(10) Uani 1 d U . .
O22 O 0.7092(3) 0.7961(4) 0.7342(3) 0.0372(10) Uani 1 d U . .
O23 O 0.7803(3) 0.8668(5) 0.6920(3) 0.0539(15) Uani 1 d U . .
N31 N 0.7756(3) 1.0200(5) 0.9272(3) 0.0289(11) Uani 1 d U . .
C32 C 0.8076(3) 1.1145(6) 0.9139(4) 0.0324(14) Uani 1 d U . .
H32 H 0.7982 1.1290 0.8651 0.039 Uiso 1 calc R . .
C33 C 0.8549(4) 1.1927(7) 0.9710(5) 0.0410(16) Uani 1 d U . .
H33 H 0.8763 1.2602 0.9605 0.049 Uiso 1 calc R . .
C34 C 0.8702(4) 1.1695(8) 1.0438(5) 0.0495(18) Uani 1 d U . .
C35 C 0.8382(5) 1.0736(10) 1.0584(5) 0.061(3) Uani 1 d U . .
H35 H 0.8483 1.0562 1.1071 0.073 Uiso 1 calc R . .
C36 C 0.7902(4) 1.0023(8) 0.9989(4) 0.0453(19) Uani 1 d U . .
H36 H 0.7660 0.9377 1.0082 0.054 Uiso 1 calc R . .
N37 N 0.9286(4) 1.2307(7) 1.1120(4) 0.059(2) Uani 1 d U . .
N61 N 0.8066(3) 0.7572(5) 0.8997(3) 0.0327(12) Uani 1 d U . .
C62 C 0.7954(5) 0.6386(7) 0.8865(5) 0.0457(18) Uani 1 d U . .
H62 H 0.7463 0.6114 0.8561 0.055 Uiso 1 calc R . .
C63 C 0.8506(6) 0.5546(8) 0.9143(5) 0.059(2) Uani 1 d U . .
H63 H 0.8393 0.4720 0.9028 0.071 Uiso 1 calc R . .
C64 C 0.9215(5) 0.5897(10) 0.9585(5) 0.060(2) Uani 1 d U . .
C65 C 0.9354(4) 0.7111(10) 0.9731(5) 0.057(2) Uani 1 d U . .
H65 H 0.9844 0.7389 1.0032 0.069 Uiso 1 calc R . .
C66 C 0.8762(4) 0.7929(8) 0.9428(4) 0.0466(18) Uani 1 d U . .
H66 H 0.8860 0.8761 0.9534 0.056 Uiso 1 calc R . .
N67 N 0.9755(4) 0.4723(7) 0.9812(4) 0.0538(16) Uani 1 d U . .
C1 C 0.9309(9) 1.0671(16) 0.8117(8) 0.052(4) Uiso 0.50 d PDU . .
H1A H 0.9436 1.1529 0.8115 0.062 Uiso 0.50 calc PR . .
H1B H 0.8767 1.0608 0.7885 0.062 Uiso 0.50 calc PR . .
Cl1 Cl 0.9618(6) 0.9827(10) 0.7592(7) 0.189(4) Uani 0.50 d PDU . .
Cl2 Cl 0.9705(4) 1.0165(7) 0.9011(6) 0.140(3) Uani 0.50 d PDU . .
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
Co N61 2.159(5) . y
Co N1 2.159(5) . y
Co O11 2.176(5) . y
Co N31 2.182(6) . y
Co O21 2.191(5) . y
Co O12 2.318(5) . y
Co O22 2.387(5) . y
N1 C2 1.330(9) . ?
N1 C6 1.345(8) . ?
C2 C3 1.400(10) . ?
C3 C4 1.392(11) . ?
C4 C5 1.358(12) . ?
C4 N7 1.489(9) . ?
C5 C6 1.373(9) . ?
N7 N37 1.184(10) 8_475 ?
N10 O13 1.219(8) . ?
N10 O12 1.256(8) . ?
N10 O11 1.285(8) . ?
N20 O23 1.242(7) . ?
N20 O22 1.254(7) . ?
N20 O21 1.303(7) . ?
N31 C32 1.344(9) . ?
N31 C36 1.383(9) . ?
C32 C33 1.412(10) . ?
C33 C34 1.412(12) . ?
C34 C35 1.366(13) . ?
C34 N37 1.506(10) . ?
C35 C36 1.397(11) . ?
N37 N7 1.184(10) 8_576 ?
N61 C66 1.337(9) . ?
N61 C62 1.344(9) . ?
C62 C63 1.369(11) . ?
C63 C64 1.360(14) . ?
C64 C65 1.383(15) . ?
C64 N67 1.634(12) . ?
C65 C66 1.409(11) . ?
N67 N67 1.118(13) 5_767 ?
C1 Cl2 1.720(14) . ?
C1 Cl1 1.781(15) . ?
Cl1 Cl1 1.81(2) 2_756 ?
