Tetraaquabis(1,3-benzimidazol-3-ium-1,3-diacetato)cobalt(II) hemihydrate
Ling Huang; Ding-Ben Chen; Acta Crystallographica Section E 62 (2006) m3532–m3534; doi:10.1107/S1600536806049920

data_2211467
_publ_section_title
;
 Tetraaquabis(1,3-benzimidazol-3-ium-1,3-diacetato)cobalt(II)
 hemihydrate
;
_journal_coeditor_code           IS2086
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3532
_journal_page_last               m3534
_journal_paper_doi               10.1107/S1600536806049920
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co (C11 H9 N2 O4)2 (H2 O)4], 0.5H2 O'
_chemical_formula_moiety         'C22 H26 Co N4 O12, 0.5(H2 O)'
_chemical_formula_sum            'C22 H27 Co N4 O12.5'
_chemical_formula_weight         606.41
_chemical_name_systematic
;
Tetraaquabis(1,3-benzimidazol-3-ium-1,3-diacetato)cobalt(II) hemihydrate
;
_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                81.432(2)
_cell_angle_beta                 75.952(2)
_cell_angle_gamma                77.838(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4237(9)
_cell_length_b                   9.4197(11)
_cell_length_c                   9.6478(11)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.19
_cell_volume                     636.38(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Siemens SMART CCD area-detector
;
_diffrn_measurement_method       '\w and \f'
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3375
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.9289
_exptl_absorpt_correction_T_min  0.8526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2224
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0489P)^2^+0.3708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                2019
_reflns_number_total             2224
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2086.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C22 H27 Co N4 O12.50'
_cod_database_code               2211467
_cod_database_fobs_code          2211467