Bis{μ-1,3-bis[(2-methyl-1<i>H</i>-benzimidazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}bis(diiodidocadmium)
Hu, Jiyong; Liu, Junhong; Zhao, Jin'an; Acta Crystallographica Section E 67 (2011) m1566–; doi:10.1107/S1600536811042334

data_2232445
_publ_section_title
;
 Bis{\m-1,3-bis[(2-methyl-1<i>H</i>-benzimidazol-1-yl)methyl]benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^}bis(diiodidocadmium)
;
_journal_coeditor_code           RZ2634
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1566
_journal_paper_doi               10.1107/S1600536811042334
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 I4 (C24 H22 N4)2]'
_chemical_formula_moiety         'C48 H44 Cd2 I4 N8'
_chemical_formula_sum            'C48 H44 Cd2 I4 N8'
_chemical_formula_weight         1465.33
_chemical_name_systematic
;
Bis{\m-1,3-bis[(2-methyl-1<i>H</i>-benzimidazol-1-yl)methyl]benzene-
\k^2^<i>N</i>^3^:<i>N</i>^3'^}bis(diiodidocadmium)
;
_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                87.20(3)
_cell_angle_beta                 84.60(3)
_cell_angle_gamma                86.03(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3968(19)
_cell_length_b                   11.286(2)
_cell_length_c                   11.703(2)
_cell_measurement_reflns_used    7057
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.18
_cell_volume                     1231.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2006)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 724 CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13506
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.412
_exptl_absorpt_correction_T_max  0.7720
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0315P)^2^+1.6758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                4153
_reflns_number_total             4836
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2634.cif
_cod_data_source_block           I
_cod_database_code               2232445
_cod_database_fobs_code          2232445