Bis[1-(but-2-enyl)-5-nitro-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]dichlorocobalt(II)
Şerife Pınar; Mehmet Akkurt; Hasan Küçükbay; Ersin Orhan; Orhan Büyükgüngör; Acta Crystallographica Section E 62 (2006) m1663–m1665; doi:10.1107/S160053680602352X

data_2209418
_publ_section_title
Bis[1-(but-2-enyl)-5-nitro-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]dichlorocobalt(II)
_journal_coeditor_code           BT2112
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1663
_journal_page_last               m1665
_journal_paper_doi               10.1107/S160053680602352X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co Cl2 (C11 H11 N3 O2)2]'
_chemical_formula_moiety         'C22 H22 Cl2 Co N6 O4'
_chemical_formula_sum            'C22 H22 Cl2 Co N6 O4'
_chemical_formula_weight         564.29
_chemical_name_systematic
;
Bis[1-(but-2-enyl)-5-nitro-1H-benzimidazole-\kN^3^]dichlorocobalt(II)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 114.736(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.9533(11)
_cell_length_b                   11.4385(6)
_cell_length_c                   15.4545(10)
_cell_measurement_reflns_used    33960
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.27
_cell_volume                     2561.4(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21773
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.380
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.338
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/sin(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0636P)^2^+1.122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2297
_reflns_number_total             2882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2112.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209418
_cod_database_fobs_code          2209418