Chloridobis[2-(1,3-thiazol-4-yl-κ<i>N</i>)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]cobalt(II) chloride dihydrate
Shi, Zhan-Wang; Qin, Yan; Lin, Yan-Xia; Wu, Wei; Liang, Peng; Acta Crystallographica Section E 68 (2012) m1042–m1043; doi:10.1107/S1600536812030371

data_2235859
_publ_section_title
;
 Chloridobis[2-(1,3-thiazol-4-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]cobalt(II)
 chloride dihydrate
;
_journal_coeditor_code           HY2563
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1042
_journal_page_last               m1043
_journal_paper_doi               10.1107/S1600536812030371
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co Cl (C10 H7 N3 S)2] Cl , 2H2 O'
_chemical_formula_moiety         'C20 H14 Cl Co N6 S2 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C20 H18 Cl2 Co N6 O2 S2'
_chemical_formula_weight         568.35
_chemical_name_systematic
;
Chloridobis[2-(1,3-thiazol-4-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole-
\k<i>N</i>^3^]cobalt(II) chloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.439(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.803(4)
_cell_length_b                   11.709(3)
_cell_length_c                   14.082(4)
_cell_measurement_reflns_used    5625
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.53
_cell_volume                     2392.3(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.8032
_exptl_absorpt_correction_T_min  0.8032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0452P)^2^+1.5251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                3517
_reflns_number_total             4200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2563.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235859
_cod_database_fobs_code          2235859