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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001569.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001569
loop_
_publ_author_name
'De Munno, G.'
'Nicolò, F.'
'Julve, M.'
_publ_section_title
;
 Structure of
 bis(2,2'-bipyrimidine-N,N')dichlorocobalt(II),
 [Co(bpm)₂Cl₂]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1049
_journal_page_last               1052
_journal_paper_doi               10.1107/S0108270192013192
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H12 Cl2 Co1 N8'
_chemical_formula_sum            'C16 H12 Cl2 Co N8'
_chemical_formula_weight         446.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.100(10)
_cell_angle_beta                 74.360(10)
_cell_angle_gamma                83.430(10)
_cell_formula_units_Z            2
_cell_length_a                   8.848(2)
_cell_length_b                   9.3750(10)
_cell_length_c                   11.906(2)
_cell_volume                     913.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.25
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             450
_cod_data_source_file            na1021.cif
_cod_data_source_block           na1021_structure_1_of_1
_cod_original_formula_sum        'C16 H12 Cl2 Co1 N8'
_cod_database_code               2001569
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Co(1) .15580(10) .21750(10) .24630(10) .0260(10)
Cl(1) -.08760(10) .09900(10) .32740(10) .0420(10)
Cl(2) .06710(10) .46850(10) .17110(10) .0350(10)
N(1) .3891(3) .2988(3) .2052(2) .0310(10)
C(1) .5030(3) .3058(3) .1042(3) .0380(10)
C(2) .6495(4) .3525(4) .0928(3) .0470(10)
C(3) .6744(4) .3895(4) .1896(4) .052(2)
N(3) .5615(3) .3867(3) .2914(3) .0480(10)
C(4) .4243(3) .3435(3) .2926(3) .0320(10)
C(5) .2917(3) .3402(3) .4022(3) .0310(10)
N(4) .3090(3) .4079(3) .4825(3) .0440(10)
C(6) .1845(4) .4057(4) .5766(3) .0470(10)
C(7) .0504(4) .3356(4) .5924(3) .0440(10)
C(8) .0450(4) .2675(3) .5046(3) .0380(10)
N(2) .1653(3) .2719(3) .4077(2) .0310(10)
N(5) .1891(3) .1514(3) .0827(2) .0310(10)
C(9) .1274(4) .2239(4) -.0096(3) .0390(10)
C(10) .1383(4) .1616(4) -.1045(3) .0520(10)
C(11) .2169(5) .0274(5) -.1013(3) .057(2)
N(7) .2815(4) -.0461(3) -.0106(3) .0500(10)
C(12) .2619(3) .0192(3) .0782(3) .0340(10)
C(13) .3208(3) -.0612(3) .1856(3) .0320(10)
N(8) .4023(3) -.1889(3) .1846(3) .0490(10)
C(14) .4437(4) -.2579(4) .2873(4) .054(2)
C(15) .4044(4) -.2034(4) .3872(3) .0490(10)
C(16) .3236(3) -.0686(3) .3777(3) .0390(10)
N(6) .2822(3) .0040(3) .2767(2) .0300(10)
H(1) .482 .278 .038 .040(9)
H(2) .731 .359 .020 .054(10)
H(3) .777 .419 .185 .067(12)
H(6) .190 .456 .636 .066(12)
H(7) -.036 .334 .662 .064(11)
H(8) -.047 .216 .513 .053(10)
H(9) .075 .320 -.010 .038(8)
H(10) .092 .211 -.170 .068(12)
H(11) .227 -.017 -.167 .074(13)
H(14) .504 -.350 .291 .064(11)
H(15) .432 -.257 .461 .065(12)
H(16) .296 -.026 .445 .033(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) Co(1) Cl(2) 100.70(10)
Cl(2) Co(1) N(1) 87.80(10)
Cl(2) Co(1) N(2) 89.10(10)
Cl(1) Co(1) N(5) 90.80(10)
N(1) Co(1) N(5) 95.90(10)
Cl(1) Co(1) N(6) 90.50(10)
N(1) Co(1) N(6) 82.30(10)
N(5) Co(1) N(6) 75.40(10)
Co(1) N(1) C(4) 116.1(2)
N(1) C(1) C(2) 121.3(3)
C(2) C(3) N(3) 122.9(3)
N(1) C(4) N(3) 126.8(3)
N(3) C(4) C(5) 118.4(3)
C(4) C(5) N(2) 115.7(3)
C(5) N(4) C(6) 115.2(3)
C(6) C(7) C(8) 117.1(3)
Co(1) N(2) C(5) 116.6(2)
C(5) N(2) C(8) 116.9(3)
Co(1) N(5) C(12) 117.1(2)
N(5) C(9) C(10) 120.4(3)
C(10) C(11) N(7) 123.1(4)
N(5) C(12) N(7) 125.9(3)
N(7) C(12) C(13) 118.4(3)
C(12) C(13) N(6) 115.0(2)
C(13) N(8) C(14) 115.2(3)
C(14) C(15) C(16) 116.8(3)
Co(1) N(6) C(13) 116.6(2)
C(13) N(6) C(16) 117.1(3)
Cl(1) Co(1) N(1) 168.50(10)
Cl(1) Co(1) N(2) 96.50(10)
N(1) Co(1) N(2) 75.80(10)
Cl(2) Co(1) N(5) 96.40(10)
N(2) Co(1) N(5) 169.90(10)
Cl(2) Co(1) N(6) 166.40(10)
N(2) Co(1) N(6) 97.40(10)
Co(1) N(1) C(1) 127.4(2)
C(1) N(1) C(4) 116.4(3)
C(1) C(2) C(3) 117.3(3)
C(3) N(3) C(4) 115.3(4)
N(1) C(4) C(5) 114.8(3)
C(4) C(5) N(4) 117.9(3)
N(4) C(5) N(2) 126.4(2)
N(4) C(6) C(7) 123.1(4)
C(7) C(8) N(2) 121.2(3)
Co(1) N(2) C(8) 125.4(2)
Co(1) N(5) C(9) 125.0(2)
C(9) N(5) C(12) 117.5(3)
C(9) C(10) C(11) 117.5(3)
C(11) N(7) C(12) 115.6(3)
N(5) C(12) C(13) 115.7(3)
C(12) C(13) N(8) 119.0(3)
N(8) C(13) N(6) 126.0(3)
N(8) C(14) C(15) 123.3(3)
C(15) C(16) N(6) 121.5(3)
Co(1) N(6) C(16) 126.3(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co(1) Cl(1) 2.3760(10)
Co(1) N(1) 2.166(2)
Co(1) N(5) 2.139(3)
N(1) C(1) 1.336(3)
C(1) C(2) 1.377(5)
C(3) N(3) 1.343(4)
C(4) C(5) 1.498(4)
C(5) N(2) 1.329(4)
C(6) C(7) 1.366(6)
C(8) N(2) 1.337(3)
N(5) C(12) 1.338(4)
C(10) C(11) 1.362(6)
N(7) C(12) 1.324(5)
C(13) N(8) 1.326(4)
N(8) C(14) 1.342(5)
C(15) C(16) 1.370(5)
Co(1) Cl(2) 2.3990(10)
Co(1) N(2) 2.143(3)
Co(1) N(6) 2.167(2)
N(1) C(4) 1.341(5)
C(2) C(3) 1.366(6)
N(3) C(4) 1.318(4)
C(5) N(4) 1.331(5)
N(4) C(6) 1.340(4)
C(7) C(8) 1.379(5)
N(5) C(9) 1.341(4)
C(9) C(10) 1.384(6)
C(11) N(7) 1.342(5)
C(12) C(13) 1.489(4)
C(13) N(6) 1.335(4)
C(14) C(15) 1.366(6)
C(16) N(6) 1.332(4)
