Bis[2-(2-furyl)-1-(2-furylmethyl)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]diiodidocadmium
Yang, Huai-Xia; Wang, Xia; Xie, Cai-Xia; Li, Xiao-Fei; Liu, Yan-Ju; Acta Crystallographica Section E 67 (2011) m1149–; doi:10.1107/S1600536811029321

data_2231344
_publ_section_title
;
 Bis[2-(2-furyl)-1-(2-furylmethyl)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]diiodidocadmium
;
_journal_coeditor_code           WM2505
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1149
_journal_paper_doi               10.1107/S1600536811029321
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd I2 (C16 H12 N2 O2)2]'
_chemical_formula_moiety         'C32 H24 Cd I2 N4 O4'
_chemical_formula_sum            'C32 H24 Cd I2 N4 O4'
_chemical_formula_weight         894.75
_chemical_name_systematic
;
Bis[2-(2-furyl)-1-(2-furylmethyl)-1<i>H</i>-benzimidazole-
\k<i>N</i>^3^]diiodidocadmium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 115.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.140(4)
_cell_length_b                   10.582(2)
_cell_length_c                   18.507(4)
_cell_measurement_reflns_used    4174
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.896
_cell_measurement_theta_min      2.252
_cell_volume                     3219.2(14)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_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 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10971
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.638
_exptl_absorpt_correction_T_max  0.6930
_exptl_absorpt_correction_T_min  0.6481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0357P)^2^+4.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2595
_reflns_number_total             2993
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2505.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231344
_cod_database_fobs_code          2231344