<i>catena</i>-Poly[[[diaquadiformatocobalt(II)]-μ-1,4-bis(1<i>H</i>-benzimidazol-1-yl)benzene] dihydrate]
Huang, Ping-Yun; Wang, Jin-Guo; Guo, Sheng-Wu; Shi, Gang; Acta Crystallographica Section E 68 (2012) m94–; doi:10.1107/S160053681105505X

data_2233460
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquadiformatocobalt(II)]-\m-1,4-bis(1<i>H</i>-benzimidazol-1-yl)benzene]
 dihydrate]
;
_journal_coeditor_code           HB6531
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m94
_journal_paper_doi               10.1107/S160053681105505X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C H O2)2 (C20 H14 N4) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C22 H24 Co N4 O8'
_chemical_formula_sum            'C22 H24 Co N4 O8'
_chemical_formula_weight         531.38
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquadiformatocobalt(II)]-\m-1,4-
bis(1<i>H</i>-benzimidazol-1-yl)benzene] dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.289(19)
_cell_angle_beta                 77.858(19)
_cell_angle_gamma                67.72(2)
_cell_formula_units_Z            1
_cell_length_a                   7.497(4)
_cell_length_b                   9.136(5)
_cell_length_c                   9.443(7)
_cell_measurement_reflns_used    6325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.7536
_cell_measurement_theta_min      2.8734
_cell_volume                     579.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4958
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             275
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0635P)^2^+0.3613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1910
_reflns_number_total             2012
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6531.cif
_cod_data_source_block           I
_cod_database_code               2233460
_cod_database_fobs_code          2233460