Bis[μ-2,2'-dimethyl-1,1'-(3-oxapentane-1,5-diyl)di-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis[bis(4-methoxybenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-cobalt(II)]
Zhao, Lian-Peng; Acta Crystallographica Section E 66 (2010) m1549–; doi:10.1107/S160053681004568X

data_2228346
_publ_section_title
;
 Bis[\m-2,2'-dimethyl-1,1'-(3-oxapentane-1,5-diyl)di-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis[bis(4-methoxybenzoato)-\k<i>O</i>;\k^2^<i>O</i>,<i>O</i>'-cobalt(II)]
;
_journal_coeditor_code           HB5721
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1549
_journal_paper_doi               10.1107/S160053681004568X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (C8 H7 O3)4 (C20 H22 N4 O)2]'
_chemical_formula_moiety         'C72 H72 Co2 N8 O14'
_chemical_formula_sum            'C72 H72 Co2 N8 O14'
_chemical_formula_weight         1391.24
_chemical_name_systematic
;
Bis[\m-2,2'-dimethyl-1,1'-(3-oxapentane-1,5-diyl)di-1<i>H</i>-benzimidazole-
\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis[bis(4-methoxybenzoato)-\k<i>O</i>;
\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                 109.577(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4127(3)
_cell_length_b                   16.3933(4)
_cell_length_c                   17.6106(5)
_cell_measurement_reflns_used    7801
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.0
_cell_volume                     3376.34(16)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra CCD'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14632
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                3677
_reflns_number_total             7801
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5721.cif
_cod_data_source_block           I
_cod_original_cell_volume        3376.34(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228346
_cod_database_fobs_code          2228346