Crystal structure of poly[[μ-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-benzimidazole)-κ^2^<i>N</i>^3^:<i>N</i>^3'^]{μ-4,4'-[1,4-phenylenebis(oxy)]dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}cobalt(II)]
Xie, Chen; Zheng, ChangGe; Acta Crystallographica Section E 71 (2015) m131–m132; doi:10.1107/S2056989015008294

data_2240745
_publ_section_title
;
 Crystal structure of
 poly[[\m-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-benzimidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^]{\m-4,4'-[1,4-phenylenebis(oxy)]dibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}cobalt(II)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m131
_journal_page_last               m132
_journal_paper_doi               10.1107/S2056989015008294
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (C20 H12 O6) (C18 H18 N4)]'
_chemical_formula_moiety         'C38 H30 Co N4 O6'
_chemical_formula_sum            'C38 H30 Co N4 O6'
_chemical_formula_weight         697.59
_chemical_name_systematic
Poly[[\m-1,1'-(butane-1,4-diyl)bis(1<i>H</i>-benzimidazole)-\k^2^<i>N</i>^3^:<i>N</i>^3'^]{\m-4,4'-[1,4-phenylenebis(oxy)]dibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}cobalt(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.022(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.961(4)
_cell_length_b                   16.446(3)
_cell_length_c                   12.987(3)
_cell_measurement_reflns_used    2720
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.70
_cell_volume                     3227.1(12)
_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
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7207
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0857P)^2^+2.0556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                2385
_reflns_number_total             2836
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2463sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240745
_cod_database_fobs_code          2240745