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#$Date: 2021-11-17 12:09:59 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565309.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_1565309
loop_
_publ_author_name
'Liu, Wei-Xia'
'Xie, Zhen-Lang'
'Zhan, Jun-Zheng'
'Zhan, Shu-Zhong'
'Wu, Song-Ping'
_publ_section_title
;
 Synthesis, characterization, magnetic anisotropy and catalytic behaviors
 of a cobalt complex of S,S′-bis(2-pyridylmethyl)-1,2-thiobenzene
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119400
_journal_paper_doi               10.1016/j.ica.2019.119400
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C18 H16 Br2 Co N2 S2'
_chemical_formula_weight         543.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 126.815(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.664(2)
_cell_length_b                   19.9347(15)
_cell_length_c                   13.9132(10)
_cell_measurement_reflns_used    1470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9460
_cell_measurement_theta_min      4.0820
_cell_volume                     3922.2(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9378
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.237
_diffrn_reflns_theta_min         3.533
_exptl_absorpt_coefficient_mu    5.167
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0718P)²+20.2249P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2332
_reflns_number_total             4512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-503-119400.cif
_cod_data_source_block           a
_cod_original_cell_volume        3922.1(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1565309
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.73119(7) 0.03508(4) 0.14715(8) 0.0467(3) Uani 1 1 d . . . . .
Co1 Co 0.74438(8) -0.09124(5) 0.17932(10) 0.0387(3) Uani 1 1 d . . . . .
N1 N 0.8603(5) -0.0795(3) 0.3661(6) 0.0373(15) Uani 1 1 d . . . . .
C2 C 0.9498(7) -0.0972(3) 0.4097(8) 0.044(2) Uani 1 1 d . . . . .
H2A H 0.9605 -0.1143 0.3567 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9193(7) -0.0480(4) 0.5643(8) 0.046(2) Uani 1 1 d . . . . .
H5A H 0.9075 -0.0309 0.6164 0.055 Uiso 1 1 calc R U . . .
C4 C 1.0100(7) -0.0660(4) 0.6074(8) 0.052(2) Uani 1 1 d . . . . .
H4A H 1.0599 -0.0614 0.6884 0.062 Uiso 1 1 calc R U . . .
C6 C 0.8464(6) -0.0553(3) 0.4444(7) 0.0379(19) Uani 1 1 d . . . . .
C3 C 1.0248(6) -0.0908(4) 0.5281(8) 0.047(2) Uani 1 1 d . . . . .
H3A H 1.0853 -0.1032 0.5544 0.057 Uiso 1 1 calc R U . . .
C20 C 0.7500(6) -0.0320(4) 0.3982(8) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.7453 0.0157 0.3814 0.052 Uiso 1 1 calc R U . . .
H20B H 0.7417 -0.0381 0.4606 0.052 Uiso 1 1 calc R U . . .
S1 S 0.65526(15) -0.07460(9) 0.26438(19) 0.0388(5) Uani 1 1 d . . . . .
S2 S 0.74588(17) -0.21126(10) 0.2329(2) 0.0511(6) Uani 1 1 d . . . . .
N2 N 0.6107(5) -0.1238(3) 0.0206(7) 0.0481(18) Uani 1 1 d . . . . .
C8 C 0.6519(6) -0.1551(4) 0.3179(7) 0.0390(19) Uani 1 1 d . . . . .
C19 C 0.5455(7) -0.0790(5) -0.0596(9) 0.060(3) Uani 1 1 d . . . . .
H19A H 0.5591 -0.0335 -0.0440 0.073 Uiso 1 1 calc R U . . .
C9 C 0.6110(6) -0.1592(5) 0.3774(8) 0.051(2) Uani 1 1 d . . . . .
H9A H 0.5911 -0.1205 0.3937 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5885(6) -0.1890(4) -0.0035(8) 0.046(2) Uani 1 1 d . . . . .
C13 C 0.6819(6) -0.2131(4) 0.2944(8) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.5038(9) -0.2100(5) -0.1063(11) 0.072(3) Uani 1 1 d . . . . .
H16A H 0.4907 -0.2556 -0.1211 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6258(8) -0.2775(5) 0.3850(9) 0.070(3) Uani 1 1 d . . . . .
H11A H 0.6143 -0.3192 0.4040 0.084 Uiso 1 1 calc R U . . .
C18 C 0.4610(8) -0.0976(6) -0.1619(11) 0.078(3) Uani 1 1 d . . . . .
H18A H 0.4181 -0.0653 -0.2150 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6609(7) -0.2393(4) 0.0808(9) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.6947 -0.2536 0.0495 0.075 Uiso 1 1 calc R U . . .
H21B H 0.6284 -0.2782 0.0818 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6691(7) -0.2743(4) 0.3290(8) 0.062(3) Uani 1 1 d . . . . .
H12A H 0.6895 -0.3134 0.3146 0.074 Uiso 1 1 calc R U . . .
Br2 Br 0.83132(8) -0.12556(5) 0.09606(10) 0.0637(3) Uani 1 1 d . . . . .
C10 C 0.5999(7) -0.2214(6) 0.4125(9) 0.068(3) Uani 1 1 d . . . . .
H10A H 0.5747 -0.2244 0.4549 0.081 Uiso 1 1 calc R U . . .
C17 C 0.4394(8) -0.1643(6) -0.1862(11) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.3819 -0.1780 -0.2557 0.097 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Co1 N1 159.8(2) . .
N2 Co1 S1 84.88(17) . .
N1 Co1 S1 80.04(16) . .
N2 Co1 S2 80.0(2) . .
N1 Co1 S2 84.90(16) . .
S1 Co1 S2 83.26(7) . .
N2 Co1 Br2 92.43(17) . .
N1 Co1 Br2 100.62(16) . .
S1 Co1 Br2 171.82(7) . .
S2 Co1 Br2 88.67(6) . .
N2 Co1 Br1 100.96(19) . .
N1 Co1 Br1 91.48(16) . .
S1 Co1 Br1 86.25(5) . .
S2 Co1 Br1 169.35(7) . .
Br2 Co1 Br1 101.86(4) . .
C6 N1 C2 117.5(7) . .
C6 N1 Co1 121.0(5) . .
C2 N1 Co1 121.5(5) . .
N1 C2 C3 122.9(7) . .
C6 C5 C4 119.9(8) . .
C3 C4 C5 118.5(8) . .
N1 C6 C5 122.0(8) . .
N1 C6 C20 118.7(7) . .
C5 C6 C20 119.2(7) . .
C2 C3 C4 119.2(8) . .
C6 C20 S1 114.3(5) . .
C8 S1 C20 103.6(4) . .
C8 S1 Co1 105.5(3) . .
C20 S1 Co1 95.4(2) . .
C13 S2 C21 103.7(4) . .
C13 S2 Co1 105.5(3) . .
C21 S2 Co1 95.4(3) . .
C15 N2 C19 117.2(9) . .
C15 N2 Co1 121.8(6) . .
C19 N2 Co1 121.0(6) . .
C13 C8 C9 119.8(7) . .
C13 C8 S1 122.5(6) . .
C9 C8 S1 117.5(6) . .
N2 C19 C18 122.8(10) . .
C8 C9 C10 119.7(9) . .
N2 C15 C16 121.8(9) . .
N2 C15 C21 118.1(8) . .
C16 C15 C21 120.0(9) . .
C8 C13 C12 119.2(8) . .
C8 C13 S2 122.4(6) . .
C12 C13 S2 118.1(7) . .
C15 C16 C17 120.2(10) . .
C10 C11 C12 121.2(8) . .
C19 C18 C17 119.5(11) . .
C15 C21 S2 115.8(6) . .
C11 C12 C13 120.0(9) . .
C11 C10 C9 119.9(9) . .
C16 C17 C18 118.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Co1 2.5438(12) .
Co1 N2 2.151(8) .
Co1 N1 2.150(7) .
Co1 S1 2.494(2) .
Co1 S2 2.501(2) .
Co1 Br2 2.5101(12) .
N1 C6 1.342(9) .
N1 C2 1.356(10) .
C2 C3 1.367(11) .
C5 C6 1.374(11) .
C5 C4 1.379(12) .
C4 C3 1.371(11) .
C6 C20 1.490(11) .
C20 S1 1.804(8) .
S1 C8 1.784(7) .
S2 C13 1.780(9) .
S2 C21 1.800(10) .
N2 C15 1.341(10) .
N2 C19 1.352(11) .
C8 C13 1.391(11) .
C8 C9 1.390(10) .
C19 C18 1.359(13) .
C9 C10 1.389(12) .
C15 C16 1.376(13) .
C15 C21 1.488(12) .
C13 C12 1.378(11) .
C16 C17 1.358(14) .
C11 C10 1.348(14) .
C11 C12 1.382(14) .
C18 C17 1.368(14) .
