Dibromidobis(2-methyl-1<i>H</i>-benzimidazole-κ<i>N</i>^3^)cadmium
Liu, Bao-Cheng; Jin, Yan-Ling; Liu, Fa-Qian; Acta Crystallographica Section E 69 (2013) m536–; doi:10.1107/S1600536813024549

data_2238643
_publ_section_title
;
 Dibromidobis(2-methyl-1<i>H</i>-benzimidazole-\k<i>N</i>^3^)cadmium
;
_journal_coeditor_code           KQ2008
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m536
_journal_paper_doi               10.1107/S1600536813024549
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd Br2 (C8 H8 N2)2]'
_chemical_formula_moiety         'C16 H16 Br2 Cd N4'
_chemical_formula_sum            'C16 H16 Br2 Cd N4'
_chemical_formula_weight         536.54
_chemical_name_systematic
;
Dibromidobis(2-methyl-1<i>H</i>-benzimidazole-\k<i>N</i>^3^)cadmium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.088(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.007(9)
_cell_length_b                   14.747(12)
_cell_length_c                   12.399(11)
_cell_measurement_reflns_used    3275
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.46
_cell_volume                     1827(3)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_data_reduction        '<i>RAPID-AUTO</i> (Rigaku, 2004)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9698
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         13
_exptl_absorpt_coefficient_mu    5.572
_exptl_absorpt_correction_T_max  0.469
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.386
_refine_diff_density_min         -1.019
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0407P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                2748
_reflns_number_total             3585
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kq2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238643