Crystal structure of bis[2-(1<i>H</i>-benzimidazol-2-yl)-4-bromophenolato-κ^2^<i>N</i>^3^,<i>O</i>]cobalt(II)
Fan, Yan; Qu, Zhi-Rong; Acta Crystallographica Section E 70 (2014) m363–m364; doi:10.1107/S1600536814021813

data_2240063
_publ_section_title
;
 Crystal structure of
 bis[2-(1<i>H</i>-benzimidazol-2-yl)-4-bromophenolato-\k^2^<i>N</i>^3^,<i>O</i>]cobalt(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m363
_journal_page_last               m364
_journal_paper_doi               10.1107/S1600536814021813
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Co (C13 H8 Br N2 O)2]'
_chemical_formula_moiety         'C26 H16 Br2 Co N4 O2'
_chemical_formula_sum            'C26 H16 Br2 Co N4 O2'
_chemical_formula_weight         635.16
_chemical_name_systematic
Bis[2-(1<i>H</i>-benzimidazol-2-yl)-4-bromophenolato-\k^2^<i>N</i>^3^,<i>O</i>]cobalt(II)
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.323(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4334(16)
_cell_length_b                   8.3598(6)
_cell_length_c                   30.0748(16)
_cell_measurement_reflns_used    29475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.1
_cell_volume                     4601.9(6)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29475
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    4.253
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2503
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0908P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                5904
_reflns_number_total             10549
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5818sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4601.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240063
_cod_database_fobs_code          2240063