<i>catena</i>-Poly[[bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)cobalt(II)]-μ-terephthalato-κ^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^]
Tian-Tian Pan; Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m1928–m1930; doi:10.1107/S1600536805027765

data_2206957
_publ_section_title
<i>catena</i>-Poly[[bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)cobalt(II)]-\m-terephthalato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^]
_journal_coeditor_code           HB6260
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1928
_journal_page_last               m1930
_journal_paper_doi               10.1107/S1600536805027765
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C8 H4 O4) (C7 H6 N2)2]'
_chemical_formula_moiety         'C22 H16 Co N4 O4'
_chemical_formula_sum            'C22 H16 Co N4 O4'
_chemical_formula_weight         459.32
_chemical_name_systematic
;
catena-Poly[[bis(1H-benzimidazole-\kN^3^)cobalt(II)]-
\m-terephthalato-\k^3^O^1^,O^1'^:O^4^]
;
_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                 115.002(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.319(2)
_cell_length_b                   7.2711(7)
_cell_length_c                   17.8495(18)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.6
_cell_volume                     2037.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10571
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.048
_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^)+(0.0744P)^2^+0.8857P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.121
_refine_ls_wR_factor_ref         0.131
_reflns_number_gt                2730
_reflns_number_total             3527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6260.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206957
_cod_database_fobs_code          2206957