Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-κ<i>N</i>^3^}dichloridocadmium hexahydrate
Xie, Xin-Nian; Lu, Meng; Yuan, Juan; Yang, Huai-Xia; Acta Crystallographica Section E 68 (2012) m754–; doi:10.1107/S160053681202034X

data_2235285
_publ_section_title
;
 Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-\k<i>N</i>^3^}dichloridocadmium
 hexahydrate
;
_journal_coeditor_code           WM2627
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m754
_journal_paper_doi               10.1107/S160053681202034X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd Cl2 (C11 H10 N4)2 (H2 O)2], 6H2 O'
_chemical_formula_moiety         'C22 H24 Cd Cl2 N8 O2, 6(H2 O)'
_chemical_formula_sum            'C22 H36 Cd Cl2 N8 O8'
_chemical_formula_weight         723.89
_chemical_name_systematic
;
Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-imidazole-
\k<i>N</i>^3^}dichloridocadmium hexahydrate
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 98.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3562(17)
_cell_length_b                   10.236(2)
_cell_length_c                   17.972(4)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8684
_cell_measurement_theta_min      1.9894
_cell_volume                     1519.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       '\w scans'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18365
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.8783
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0656P)^2^+1.0048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3345
_reflns_number_total             3632
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2627.cif
_cod_data_source_block           I
_cod_original_cell_volume        1519.1(5)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2235285
_cod_database_fobs_code          2235285