#------------------------------------------------------------------------------
#$Date: 2022-01-20 12:54:05 +0200 (Thu, 20 Jan 2022) $
#$Revision: 272158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566066.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_1566066
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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C10 H10 N4 S1'
_chemical_formula_sum            'C10 H10 N4 S'
_chemical_formula_weight         218.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.9370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2600(5)
_cell_length_b                   7.8108(5)
_cell_length_c                   18.1459(13)
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     1021.46(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-14 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'BRUKER SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_Laue_measured_fraction_full 0
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6341
_diffrn_reflns_point_group_measured_fraction_full 0
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        0.5
_diffrn_reflns_theta_max         28.306
_diffrn_reflns_theta_min         2.261
_diffrn_standards_decay_%        -0.15
_diffrn_standards_interval_count 'set of frames'
_diffrn_standards_number         '50 first frames'
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_correction_T_min  0.8965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0570P)²+0.2749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0
_reflns_number_gt                1891
_reflns_number_total             2429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Polyhedron-2021-207-115390.cif
_cod_data_source_block           bztn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566066
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_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
C1 C 0.0603(2) 0.7433(2) 0.51115(9) 0.0369(4) Uani 1 1 d . . . . .
C2 C 0.2371(3) 0.6924(3) 0.62012(11) 0.0541(5) Uani 1 1 d . . . . .
H2A H 0.1929 0.6033 0.6509 0.065 Uiso 1 1 calc R U . . .
H2B H 0.3089 0.7733 0.6524 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3601(3) 0.6133(3) 0.56683(13) 0.0580(5) Uani 1 1 d . . . . .
H3A H 0.3977 0.4988 0.5829 0.07 Uiso 1 1 calc R U . . .
H3B H 0.4705 0.6823 0.5649 0.07 Uiso 1 1 calc R U . . .
C4 C -0.2508(2) 0.8780(2) 0.48332(9) 0.0360(4) Uani 1 1 d . . . . .
C5 C -0.3010(2) 0.8496(2) 0.36481(10) 0.0451(4) Uani 1 1 d . . . . .
C6 C -0.3776(3) 0.8533(3) 0.29125(12) 0.0685(6) Uani 1 1 d . . . . .
H6 H -0.4966 0.8959 0.2778 0.082 Uiso 1 1 calc R U . . .
C7 C -0.2725(4) 0.7920(4) 0.23828(12) 0.0793(8) Uani 1 1 d . . . . .
H7 H -0.3216 0.7932 0.1885 0.095 Uiso 1 1 calc R U . . .
C8 C -0.0961(4) 0.7292(3) 0.25804(12) 0.0716(7) Uani 1 1 d . . . . .
H8 H -0.0291 0.6883 0.2212 0.086 Uiso 1 1 calc R U . . .
C9 C -0.0161(3) 0.7252(3) 0.33102(11) 0.0565(5) Uani 1 1 d . . . . .
H9 H 0.1036 0.684 0.3439 0.068 Uiso 1 1 calc R U . . .
C10 C -0.1222(2) 0.7853(2) 0.38427(9) 0.0403(4) Uani 1 1 d . . . . .
N1 N 0.0789(2) 0.78002(19) 0.57922(8) 0.0444(4) Uani 1 1 d . . . . .
N2 N -0.08966(18) 0.80189(17) 0.46210(7) 0.0363(3) Uani 1 1 d . . . . .
N3 N -0.37774(19) 0.9051(2) 0.42722(8) 0.0445(4) Uani 1 1 d . . . . .
N4 N -0.2671(2) 0.91562(19) 0.55396(8) 0.0445(4) Uani 1 1 d . . . . .
H4A H -0.3675 0.9616 0.5654 0.053 Uiso 1 1 calc R U . . .
H4B H -0.1773 0.894 0.5881 0.053 Uiso 1 1 calc R U . . .
S1 S 0.22460(7) 0.60658(7) 0.47739(3) 0.05497(19) 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'
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
N1 C1 N2 122.22(15) . .
N1 C1 S1 118.77(13) . .
N2 C1 S1 118.97(12) . .
N1 C2 C3 110.64(16) . .
C2 C3 S1 106.66(13) . .
N3 C4 N4 125.25(15) . .
N3 C4 N2 112.79(14) . .
N4 C4 N2 121.96(14) . .
C6 C5 N3 128.74(18) . .
C6 C5 C10 120.30(17) . .
N3 C5 C10 110.96(15) . .
C5 C6 C7 118.2(2) . .
C8 C7 C6 121.1(2) . .
C7 C8 C9 121.9(2) . .
C8 C9 C10 117.1(2) . .
C9 C10 C5 121.49(17) . .
C9 C10 N2 133.53(17) . .
C5 C10 N2 104.97(14) . .
C1 N1 C2 112.11(15) . .
C1 N2 C4 125.02(13) . .
C1 N2 C10 129.15(14) . .
C4 N2 C10 105.59(13) . .
C4 N3 C5 105.67(14) . .
C1 S1 C3 89.30(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.259(2) .
C1 N2 1.397(2) .
C1 S1 1.7648(16) .
C2 N1 1.460(2) .
C2 C3 1.524(3) .
C3 S1 1.794(2) .
C4 N3 1.305(2) .
C4 N4 1.334(2) .
C4 N2 1.4066(19) .
C5 C6 1.383(3) .
C5 N3 1.390(2) .
C5 C10 1.397(2) .
C6 C7 1.383(3) .
C7 C8 1.377(3) .
C8 C9 1.381(3) .
C9 C10 1.388(2) .
C10 N2 1.410(2) .
