Cobalt(II) complexes derived from a 2-aminobenzimidazole-thiazoline ligand: Synthesis, characterization, crystal structures and antimicrobial activity studies
Moreno-Alvero, M.; Luna-Giles, F.; Barros-García, F.J.; Viñuelas-Zahínos, E.; Fernández-Calderón, M.C.; Polyhedron 207 (2021) 115390–; doi:10.1016/j.poly.2021.115390

data_1566067
_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_moiety         'C20 H20 Br2 Co N8 S2'
_chemical_formula_sum            'C20 H20 Br2 Co N8 S2'
_chemical_formula_weight         655.31
_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
_atom_sites_solution_primary     heavy
_cell_angle_alpha                83.801(3)
_cell_angle_beta                 67.752(2)
_cell_angle_gamma                82.678(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3193(5)
_cell_length_b                   11.5459(6)
_cell_length_c                   12.0528(8)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.37
_cell_volume                     1188.02(12)
_computing_cell_refinement       'BRUKER APEX3'
_computing_data_collection       'BRUKER APEX3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            88954
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       plate
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0325
_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/[\s^2^(Fo^2^)+(0.0200P)^2^+2.5568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0
_reflns_number_gt                5001
_reflns_number_total             5902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Polyhedron-2021-207-115390.cif
_cod_data_source_block           19vza004
_cod_database_code               1566067
_shelx_shelxl_version_number     2018/3