Bis{[tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine]chlorocobalt(II)} tetrachlorocobaltate(II) methanol tetrasolvate
Li, Xue-Mei; Feng, Si-Si; Zhang, Hong-Mei; Su, Ying-Lan; Qin, Shi-Dong; Lu, Li-Ping; Xue, Wan-Hua; Zhu, Miao-Li; Acta Crystallographica Section E 61 (2005) m1067–m1069; doi:10.1107/S1600536805014066

data_2205948
_publ_section_title
;
 Bis{[tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine]chlorocobalt(II)}
 tetrachlorocobaltate(II) methanol tetrasolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1067
_journal_page_last               m1069
_journal_paper_doi               10.1107/S1600536805014066
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co Cl (C24 H21 N7 )]2 [Co Cl4], 4C H4 O1'
_chemical_formula_moiety         '2C24 H21 Cl Co N7 +, Cl4 Co 2-, 4C H4 O'
_chemical_formula_sum            'C52 H58 Cl6 Co3 N14 O4'
_chemical_formula_weight         1332.61
_chemical_name_systematic
;
Bis{chloro[tris(1H-benzimidazol-2-ylmethyl)amine]cobalt(II)}
tetrachlorocobalt(II) methanol tetrasolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.372(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.432(7)
_cell_length_b                   16.752(5)
_cell_length_c                   16.134(5)
_cell_measurement_reflns_used    1380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.05
_cell_measurement_theta_min      2.74
_cell_volume                     6315(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       \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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2732
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5539
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1973
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1169P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2593
_reflns_number_gt                2235
_reflns_number_total             5539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6195.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205948
_cod_database_fobs_code          2205948