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#$Date: 2022-01-20 12:54:05 +0200 (Thu, 20 Jan 2022) $
#$Revision: 272158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566068.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_1566068
loop_
_publ_author_name
'Moreno-Alvero, M.'
'Luna-Giles, F.'
'Barros-García, F.J.'
'Viñuelas-Zahínos, E.'
'Fernández-Calderón, M.C.'
_publ_section_title
;
 Cobalt(II) complexes derived from a 2-aminobenzimidazole-thiazoline
 ligand: Synthesis, characterization, crystal structures and antimicrobial
 activity studies
;
_journal_name_full               Polyhedron
_journal_page_first              115390
_journal_paper_doi               10.1016/j.poly.2021.115390
_journal_volume                  207
_journal_year                    2021
_chemical_formula_sum            'C20 H20 Cl2 Co N8 S2'
_chemical_formula_weight         566.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                83.817(2)
_cell_angle_beta                 68.0570(10)
_cell_angle_gamma                81.985(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1904(3)
_cell_length_b                   11.3464(4)
_cell_length_c                   12.1781(4)
_cell_measurement_reflns_used    6409
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.4
_cell_volume                     1164.26(7)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13399
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.122
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0611P)²+0.0413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0
_reflns_number_gt                5694
_reflns_number_total             6740
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Polyhedron-2021-207-115390.cif
_cod_data_source_block           coclbztn_0m
_cod_original_cell_volume        1164.27(7)
_cod_database_code               1566068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co Co 0.56336(2) 0.78695(2) 0.21254(2) 0.01874(7) Uani 1 1 d . . . . .
Cl1 Cl 0.67195(5) 0.73879(4) 0.35245(3) 0.02772(9) Uani 1 1 d . . . . .
Cl2 Cl 0.64154(4) 0.96036(3) 0.11183(4) 0.02803(9) Uani 1 1 d . . . . .
C1 C 0.83763(16) 0.37394(13) -0.01284(12) 0.0188(3) Uani 1 1 d . . . . .
C1A C -0.05988(16) 0.96745(14) 0.36903(12) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.99430(19) 0.21135(14) 0.01767(14) 0.0270(3) Uani 1 1 d . . . . .
H2A H 0.9758 0.1454 0.0799 0.032 Uiso 1 1 calc R U . . .
H2B H 1.1051 0.2285 -0.0067 0.032 Uiso 1 1 calc R U . . .
C2A C -0.20044(18) 1.13574(16) 0.33078(14) 0.0293(4) Uani 1 1 d . . . . .
H2A1 H -0.2309 1.167 0.2624 0.035 Uiso 1 1 calc R U . . .
H2A2 H -0.1807 1.2037 0.366 0.035 Uiso 1 1 calc R U . . .
C3 C 0.9648(2) 0.17512(15) -0.08880(16) 0.0311(4) Uani 1 1 d . . . . .
H3A H 0.8847 0.1178 -0.0635 0.037 Uiso 1 1 calc R U . . .
H3B H 1.0634 0.1381 -0.1472 0.037 Uiso 1 1 calc R U . . .
C3A C -0.33193(18) 1.07098(16) 0.42247(15) 0.0304(4) Uani 1 1 d . . . . .
H3A1 H -0.3871 1.0305 0.3838 0.036 Uiso 1 1 calc R U . . .
H3A2 H -0.4096 1.1271 0.4782 0.036 Uiso 1 1 calc R U . . .
C4 C 0.71571(17) 0.55042(13) 0.10498(12) 0.0206(3) Uani 1 1 d . . . . .
C4A C 0.22368(16) 0.89735(13) 0.27957(12) 0.0190(3) Uani 1 1 d . . . . .
C5 C 0.60866(16) 0.66113(13) -0.00873(12) 0.0190(3) Uani 1 1 d . . . . .
C5A C 0.24103(17) 0.73317(14) 0.38780(12) 0.0207(3) Uani 1 1 d . . . . .
C6 C 0.52981(18) 0.75205(14) -0.05670(14) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.4834 0.8232 -0.0168 0.029 Uiso 1 1 calc R U . . .
C6A C 0.29481(19) 0.62774(14) 0.43650(14) 0.0262(3) Uani 1 1 d . . . . .
H6A H 0.4034 0.598 0.4083 0.031 Uiso 1 1 calc R U . . .
C7 C 0.52066(19) 0.73580(15) -0.16579(14) 0.0267(3) Uani 1 1 d . . . . .
H7 H 0.4695 0.7976 -0.2019 0.032 Uiso 1 1 calc R U . . .
C7A C 0.1840(2) 0.56727(15) 0.52792(15) 0.0315(4) Uani 1 1 d . . . . .
H7A H 0.2172 0.4949 0.5631 0.038 Uiso 1 1 calc R U . . .
C8 C 0.58563(19) 0.62995(15) -0.22263(14) 0.0269(3) Uani 1 1 d . . . . .
H8 H 0.577 0.621 -0.2965 0.032 Uiso 1 1 calc R U . . .
C8A C 0.0247(2) 0.61145(17) 0.56883(15) 0.0342(4) Uani 1 1 d . . . . .
H8A H -0.0481 0.5688 0.6323 0.041 Uiso 1 1 calc R U . . .
C9 C 0.66267(18) 0.53738(14) -0.17373(13) 0.0235(3) Uani 1 1 d . . . . .
H9 H 0.7049 0.4648 -0.2118 0.028 Uiso 1 1 calc R U . . .
C9A C -0.03044(19) 0.71571(16) 0.51958(14) 0.0290(3) Uani 1 1 d . . . . .
H9A H -0.1393 0.7445 0.5469 0.035 Uiso 1 1 calc R U . . .
C10 C 0.67520(16) 0.55545(13) -0.06696(12) 0.0186(3) Uani 1 1 d . . . . .
C10A C 0.08102(17) 0.77611(14) 0.42833(13) 0.0213(3) Uani 1 1 d . . . . .
N1 N 0.88668(16) 0.31816(12) 0.06465(11) 0.0259(3) Uani 1 1 d . . . . .
N1A N -0.05695(15) 1.05074(13) 0.29122(11) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.74521(14) 0.48470(11) 0.00721(10) 0.0195(2) Uani 1 1 d . . . . .
N2A N 0.07022(14) 0.88140(11) 0.35728(10) 0.0205(3) Uani 1 1 d . . . . .
N3 N 0.63419(14) 0.65545(11) 0.09859(10) 0.0198(2) Uani 1 1 d . . . . .
N3A N 0.32773(14) 0.80959(11) 0.29577(10) 0.0193(2) Uani 1 1 d . . . . .
N4 N 0.76646(17) 0.51059(12) 0.19218(12) 0.0287(3) Uani 1 1 d . . . . .
H4A H 0.7466 0.555 0.2521 0.034 Uiso 1 1 calc R U . . .
H4B H 0.82 0.4397 0.1901 0.034 Uiso 1 1 calc R U . . .
N4A N 0.25713(15) 0.98827(12) 0.20046(11) 0.0253(3) Uani 1 1 d . . . . .
H4A1 H 0.3553 0.9945 0.1527 0.03 Uiso 1 1 calc R U . . .
H4A2 H 0.1813 1.0426 0.1954 0.03 Uiso 1 1 calc R U . . .
S1 S 0.89437(5) 0.31283(4) -0.15162(4) 0.03012(10) Uani 1 1 d . . . . .
S1A S -0.23160(4) 0.96324(4) 0.49900(3) 0.02591(9) Uani 1 1 d . . . . .
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 0 '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'
Cl Cl 0.1484 0.1585 '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'
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
N3A Co N3 112.56(5) . .
N3A Co Cl2 108.16(4) . .
N3 Co Cl2 109.26(4) . .
N3A Co Cl1 107.76(4) . .
N3 Co Cl1 108.54(4) . .
Cl2 Co Cl1 110.560(18) . .
N1 C1 N2 121.94(12) . .
N1 C1 S1 118.57(11) . .
N2 C1 S1 119.44(11) . .
N1A C1A N2A 122.06(12) . .
N1A C1A S1A 118.22(11) . .
N2A C1A S1A 119.68(11) . .
N1 C2 C3 109.06(13) . .
N1A C2A C3A 108.36(14) . .
C2 C3 S1 104.89(11) . .
C2A C3A S1A 104.25(11) . .
N4 C4 N3 125.29(13) . .
N4 C4 N2 122.56(13) . .
N3 C4 N2 112.15(13) . .
N4A C4A N3A 125.64(13) . .
N4A C4A N2A 122.93(13) . .
N3A C4A N2A 111.43(13) . .
C6 C5 C10 121.10(13) . .
C6 C5 N3 128.78(13) . .
C10 C5 N3 110.11(13) . .
C6A C5A C10A 121.20(14) . .
C6A C5A N3A 128.58(14) . .
C10A C5A N3A 110.22(13) . .
C5 C6 C7 117.68(13) . .
C5A C6A C7A 117.58(15) . .
C6 C7 C8 120.91(15) . .
C6A C7A C8A 120.88(16) . .
C9 C8 C7 121.61(15) . .
C9A C8A C7A 121.97(16) . .
C10 C9 C8 117.16(13) . .
C8A C9A C10A 116.92(15) . .
C9 C10 C5 121.49(14) . .
C9 C10 N2 133.34(13) . .
C5 C10 N2 105.16(12) . .
C9A C10A C5A 121.44(15) . .
C9A C10A N2A 133.13(14) . .
C5A C10A N2A 105.41(13) . .
C1 N1 C2 111.32(12) . .
C1A N1A C2A 111.21(12) . .
C4 N2 C1 124.20(12) . .
C4 N2 C10 106.60(11) . .
C1 N2 C10 129.03(12) . .
C4A N2A C1A 123.36(13) . .
C4A N2A C10A 106.72(12) . .
C1A N2A C10A 129.25(12) . .
C4 N3 C5 105.96(11) . .
C4 N3 Co 129.09(10) . .
C5 N3 Co 124.91(10) . .
C4A N3A C5A 106.20(12) . .
C4A N3A Co 129.14(10) . .
C5A N3A Co 124.64(10) . .
C1 S1 C3 88.55(7) . .
C1A S1A C3A 87.79(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co N3A 2.0108(12) .
Co N3 2.0188(11) .
Co Cl2 2.2601(4) .
Co Cl1 2.2618(4) .
C1 N1 1.267(2) .
C1 N2 1.4049(17) .
C1 S1 1.7613(14) .
C1A N1A 1.260(2) .
C1A N2A 1.4072(18) .
C1A S1A 1.7709(14) .
C2 N1 1.4719(18) .
C2 C3 1.527(2) .
C2A N1A 1.4737(18) .
C2A C3A 1.520(2) .
C3 S1 1.8100(18) .
C3A S1A 1.8154(18) .
C4 N4 1.326(2) .
C4 N3 1.3275(18) .
C4 N2 1.3932(17) .
C4A N4A 1.319(2) .
C4A N3A 1.3335(18) .
C4A N2A 1.3979(17) .
C5 C6 1.382(2) .
C5 C10 1.4033(19) .
C5 N3 1.4051(19) .
C5A C6A 1.389(2) .
C5A C10A 1.398(2) .
C5A N3A 1.3996(19) .
C6 C7 1.395(2) .
C6A C7A 1.389(2) .
C7 C8 1.396(2) .
C7A C8A 1.395(3) .
C8 C9 1.390(2) .
C8A C9A 1.387(3) .
C9 C10 1.386(2) .
C9A C10A 1.391(2) .
C10 N2 1.4171(19) .
C10A N2A 1.412(2) .
