Bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)bis(4-methylbenzoato-<i>{κ</i>}^2^<i>O</i>,<i>O</i>')cobalt(II)
Song, Wen-Dong; Gu, Chang-Sheng; Hao, Xiao-Min; Yan, Jian-Bin; Acta Crystallographica Section E 64 (2008) m522–; doi:10.1107/S1600536808005722

data_2217969
_publ_section_title
Bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis(4-methylbenzoato-<i>{\k</i>}^2^<i>O</i>,<i>O</i>')cobalt(II)
_journal_coeditor_code           NG2407
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m522
_journal_paper_doi               10.1107/S1600536808005722
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C8 H7 O2)2 (C7 H6 N2)2]'
_chemical_formula_moiety         'C30 H26 Co N4 O4'
_chemical_formula_sum            'C30 H26 Co N4 O4'
_chemical_formula_weight         565.48
_chemical_name_systematic
;
Bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis(4-methylbenzoato-
\k^2^<i>O</i>,<i>O</i>')cobalt(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.0200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3209(4)
_cell_length_b                   14.5129(4)
_cell_length_c                   15.2656(4)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.35
_cell_volume                     2821.96(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL-XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL-XP (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36127
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.8047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0376P)^2^+3.4284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                4431
_reflns_number_total             6400
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2407.cif
_cod_data_source_block           I
_cod_original_cell_volume        2821.97(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2217969
_cod_database_fobs_code          2217969