Tris(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)(thiodiacetato-κ^3^<i>O</i>,<i>S</i>,<i>O</i>')cadmium(II) dihydrate
Tian-Tian Pan; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m1735–m1737; doi:10.1107/S1600536805024086

data_2206759
_publ_section_title
;Tris(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)(thiodiacetato-\k^3^<i>O</i>,<i>S</i>,<i>O</i>')cadmium(II)
 dihydrate
;
_journal_coeditor_code           NG6172
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1735
_journal_page_last               m1737
_journal_paper_doi               10.1107/S1600536805024086
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C4 H4 O4 S) (C7 H6 N2)3], 2H2 O'
_chemical_formula_moiety         'C25 H22 Cd N6 O4 S, 2H2 O'
_chemical_formula_sum            'C25 H26 Cd N6 O6 S'
_chemical_formula_weight         650.98
_chemical_name_systematic
;
Tris(1H-benzimidazole-\kN^3^)(thiodiacetato-\k^3^O,S,O')cadmium(II) dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6042(3)
_cell_length_b                   20.1157(8)
_cell_length_c                   25.9795(8)
_cell_measurement_reflns_used    29359
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     5541.7(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 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
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36430
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.067
_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^)+(0.0561P)^2^+17.5824P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.151
_refine_ls_wR_factor_ref         0.167
_reflns_number_gt                4125
_reflns_number_total             4866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6172.cif
_cod_data_source_block           I
_cod_database_code               2206759
_cod_database_fobs_code          2206759