Bis[1-benzyl-2-(1,3-thiazol-4-yl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]dichloridocobalt(II)
Gueddar, Hicham; Bouhfid, Rachid; Essassi, El Mokhtar; El Brahmi, Nabil; El Ammari, Lahcen; Acta Crystallographica Section E 69 (2013) m5–m6; doi:10.1107/S1600536812048751

data_2237120
_publ_section_title
;
 Bis[1-benzyl-2-(1,3-thiazol-4-yl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]dichloridocobalt(II)
;
_journal_coeditor_code           BT6860
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m5
_journal_page_last               m6
_journal_paper_doi               10.1107/S1600536812048751
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co Cl2 (C17 H13 N3 S)2]'
_chemical_formula_moiety         'C34 H26 Cl2 Co N6 S2'
_chemical_formula_sum            'C34 H26 Cl2 Co N6 S2'
_chemical_formula_weight         712.56
_chemical_name_systematic
;
Bis[1-benzyl-2-(1,3-thiazol-4-yl)-1<i>H</i>-benzimidazole-
\k^2^<i>N</i>^2^,<i>N</i>^3^]dichloridocobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.033(3)
_cell_angle_beta                 75.536(3)
_cell_angle_gamma                69.707(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1311(3)
_cell_length_b                   11.9582(4)
_cell_length_c                   14.2633(5)
_cell_measurement_reflns_used    6245
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      5.12
_cell_volume                     1546.42(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII Quazar area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11578
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.12
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.681
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+1.3427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                5601
_reflns_number_total             6284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6860.cif
_cod_data_source_block           I
_cod_original_cell_volume        1546.43(9)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2237120
_cod_database_fobs_code          2237120