Benzimidazolium bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)chloro(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')cadmium(II)
Gaduo; Jian-Rong Su; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m1231–m1233; doi:10.1107/S1600536805016478

data_2205956
_publ_section_title
;Benzimidazolium
 bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)chloro(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')cadmium(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1231
_journal_page_last               m1233
_journal_paper_doi               10.1107/S1600536805016478
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C7 H7 N2) [Cd (C4 H4 O5) Cl (C7 H6 N2)2]'
_chemical_formula_moiety         'C7 H7 N2 +, C18 H16 Cd Cl N4 O5 -'
_chemical_formula_sum            'C25 H23 Cd Cl N6 O5'
_chemical_formula_weight         635.34
_chemical_name_systematic
;
Benzimidazolium
bis(1H-benzimidazole-\kN^3^)chloro(oxydiacetato-\k^3^O,O',O'')cadium(II)
;
_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                78.470(10)
_cell_angle_beta                 80.58(3)
_cell_angle_gamma                84.820(10)
_cell_formula_units_Z            2
_cell_length_a                   9.016(2)
_cell_length_b                   11.1672(14)
_cell_length_c                   13.243(3)
_cell_measurement_reflns_used    8625
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.0
_cell_volume                     1286.5(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12674
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.0114(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0336P)^2^+1.1911P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.052
_refine_ls_wR_factor_ref         0.053
_reflns_number_gt                5419
_reflns_number_total             5825
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6210.cif
_cod_data_source_block           I
_cod_database_code               2205956