#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051421.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_7051421
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              267
_journal_page_last               269
_journal_paper_doi               10.1039/a900125e
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         '[Cu1 C10 H24 N4] [Co (N C S)4]'
_chemical_formula_sum            'C14 H24 Co Cu N8 S4'
_chemical_formula_weight         555.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.568(2)
_cell_length_b                   14.463(3)
_cell_length_c                   18.562(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2284.8(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.614
_refine_ls_R_factor_obs          0.0465
_refine_ls_wR_factor_obs         0.0996
_reflns_number_observed          3139
_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      'P 21/c'
_cod_database_code               7051421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu Cu 0.41110(5) 0.25841(3) 0.05373(2) 0.03234(11) Uani 1 d . . .
Co Co 0.06941(6) -0.08606(4) 0.19739(3) 0.03760(13) Uani 1 d . . .
S1 S 0.20269(13) 0.10660(7) 0.00887(6) 0.0488(3) Uani 1 d . . .
C21 C 0.1655(4) 0.0435(3) 0.0773(2) 0.0364(9) Uani 1 d . . .
N21 N 0.1376(4) -0.0011(2) 0.12558(19) 0.0500(9) Uani 1 d . . .
S2 S 0.39036(15) -0.05787(8) 0.42148(6) 0.0589(3) Uani 1 d . . .
C22 C 0.2736(4) -0.0602(2) 0.3454(2) 0.0371(9) Uani 1 d . . .
N22 N 0.1902(4) -0.0629(2) 0.29293(18) 0.0471(9) Uani 1 d . . .
S3 S -0.48286(13) -0.05299(8) 0.17255(8) 0.0636(4) Uani 1 d . . .
C31 C -0.2932(4) -0.0651(2) 0.1852(2) 0.0388(9) Uani 1 d . . .
N31 N -0.1586(4) -0.0753(2) 0.19447(18) 0.0471(9) Uani 1 d . . .
S4 S 0.1612(2) -0.40361(9) 0.17624(9) 0.1007(6) Uani 1 d . . .
N1 N 0.2888(4) 0.3389(2) -0.02130(17) 0.0396(8) Uani 1 d . . .
C2 C 0.3211(6) 0.3042(3) -0.0931(2) 0.0508(12) Uani 1 d . . .
C3 C 0.4923(6) 0.2831(3) -0.0888(2) 0.0510(11) Uani 1 d . . .
C41 C 0.1296(5) -0.2938(3) 0.1775(2) 0.0508(11) Uani 1 d . . .
N41 N 0.1106(4) -0.2159(3) 0.1783(2) 0.0557(10) Uani 1 d . . .
N4 N 0.5351(4) 0.2193(2) -0.02737(17) 0.0374(8) Uani 1 d . . .
C5 C 0.7074(5) 0.2073(3) -0.0097(3) 0.0522(11) Uani 1 d . . .
C6 C 0.7461(5) 0.1418(3) 0.0523(3) 0.0550(12) Uani 1 d . . .
C7 C 0.7112(5) 0.1774(3) 0.1254(2) 0.0465(11) Uani 1 d . . .
N8 N 0.5404(3) 0.1834(2) 0.12939(15) 0.0337(7) Uani 1 d . . .
C9 C 0.5009(5) 0.2145(3) 0.2017(2) 0.0462(11) Uani 1 d . . .
C10 C 0.3310(5) 0.2365(3) 0.1956(2) 0.0451(10) Uani 1 d . . .
N11 N 0.2940(4) 0.3033(2) 0.13579(17) 0.0384(8) Uani 1 d . . .
C12 C 0.1237(5) 0.3217(4) 0.1194(3) 0.0560(13) Uani 1 d . . .
C13 C 0.0896(5) 0.3889(4) 0.0574(3) 0.0625(14) Uani 1 d . . .
C14 C 0.1184(5) 0.3517(3) -0.0155(3) 0.0511(12) Uani 1 d . . .
H1 H 0.332(5) 0.389(3) -0.016(2) 0.051(13) Uiso 1 d . . .
H4 H 0.499(5) 0.177(3) -0.041(2) 0.062(15) Uiso 1 d . . .
H8 H 0.4929 0.1362 0.1258 0.046(12) Uiso 1 d . . .
H11 H 0.339(4) 0.350(2) 0.1460(18) 0.028(10) Uiso 1 d . . .
H21 H 0.266(4) 0.245(2) -0.1009(18) 0.033(9) Uiso 1 d . . .
H22 H 0.287(5) 0.349(3) -0.130(2) 0.053(12) Uiso 1 d . . .
H31 H 0.544(5) 0.333(3) -0.080(2) 0.045(11) Uiso 1 d . . .
H32 H 0.530(5) 0.258(3) -0.133(2) 0.062(13) Uiso 1 d . . .
H51 H 0.752(5) 0.273(3) -0.002(2) 0.062(13) Uiso 1 d . . .
H52 H 0.742(6) 0.180(3) -0.049(3) 0.073(15) Uiso 1 d . . .
H61 H 0.690(5) 0.082(3) 0.040(2) 0.063(13) Uiso 1 d . . .
H62 H 0.853(5) 0.132(3) 0.056(2) 0.048(11) Uiso 1 d . . .
H71 H 0.752(4) 0.243(3) 0.131(2) 0.041(11) Uiso 1 d . . .
H72 H 0.760(5) 0.139(3) 0.166(2) 0.061(13) Uiso 1 d . . .
H91 H 0.530(4) 0.171(2) 0.2369(16) 0.020(8) Uiso 1 d . . .
H92 H 0.560(5) 0.271(3) 0.212(2) 0.059(13) Uiso 1 d . . .
H101 H 0.307(5) 0.261(3) 0.239(2) 0.051(12) Uiso 1 d . . .
H102 H 0.261(5) 0.185(3) 0.183(2) 0.064(14) Uiso 1 d . . .
H121 H 0.071(6) 0.251(4) 0.110(3) 0.091(17) Uiso 1 d . . .
H122 H 0.092(6) 0.347(3) 0.162(3) 0.078(15) Uiso 1 d . . .
H131 H 0.145(5) 0.443(3) 0.071(2) 0.059(13) Uiso 1 d . . .
H132 H -0.014(5) 0.398(3) 0.056(2) 0.058(13) Uiso 1 d . . .
H141 H 0.059(4) 0.284(3) -0.0231(19) 0.037(10) Uiso 1 d . . .
H142 H 0.086(6) 0.387(3) -0.056(2) 0.079(16) Uiso 1 d . . .
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
Cu N8 2.004(3) . yes
Cu N1 2.014(3) . yes
Cu N4 2.020(3) . yes
Cu N11 2.025(3) . yes
Co N41 1.951(4) . yes
Co N21 1.951(3) . yes
Co N31 1.955(3) . yes
Co N22 1.976(3) . yes
S1 C21 1.625(4) . yes
C21 N21 1.152(5) . yes
S2 C22 1.634(4) . yes
C22 N22 1.141(5) . yes
S3 C31 1.625(4) . yes
C31 N31 1.155(5) . yes
S4 C41 1.612(5) . yes
N1 C2 1.479(5) . yes
N1 C14 1.487(5) . yes
N1 H1 0.81(4) . ?
C2 C3 1.491(7) . yes
C2 H21 0.98(3) . ?
C2 H22 0.97(4) . ?
C3 N4 1.480(5) . yes
C3 H31 0.85(4) . ?
C3 H32 0.99(4) . ?
C41 N41 1.137(5) . yes
N4 C5 1.486(5) . yes
N4 H4 0.72(4) . ?
C5 C6 1.498(6) . yes
C5 H51 1.03(4) . ?
C5 H52 0.91(5) . ?
C6 C7 1.514(6) . yes
C6 H61 1.00(4) . ?
C6 H62 0.92(4) . ?
C7 N8 1.477(5) . yes
C7 H71 1.01(4) . ?
C7 H72 0.98(4) . ?
N8 C9 1.491(5) . yes
N8 H8 0.793(3) . ?
C9 C10 1.482(6) . yes
C9 H91 0.92(3) . ?
C9 H92 0.96(4) . ?
C10 N11 1.478(5) . yes
C10 H101 0.93(4) . ?
C10 H102 0.97(4) . ?
N11 C12 1.480(5) . yes
N11 H11 0.79(3) . ?
C12 C13 1.509(7) . yes
C12 H121 1.12(5) . ?
C12 H122 0.94(5) . ?
C13 C14 1.504(7) . yes
C13 H131 0.94(4) . ?
C13 H132 0.89(4) . ?
C14 H141 1.10(4) . ?
C14 H142 0.93(5) . ?
