Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium} tetrabromidocadmate(II) ethanol monosolvate
Manjunatha, M. N.; Ziaulla, Mohamed; Begum, Noor Shahina; Nagasundara, K. R.; Acta Crystallographica Section E 67 (2011) m771–; doi:10.1107/S1600536811018058

data_2230291
_publ_section_title
;
 Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium}
 tetrabromidocadmate(II) ethanol monosolvate
;
_journal_coeditor_code           DS2093
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m771
_journal_paper_doi               10.1107/S1600536811018058
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C14 H13 N2 S)2 [Cd Br4], C2 H6 O'
_chemical_formula_moiety         '2(C14 H13 N2 S +), Br4 Cd 2-, C2 H6 O'
_chemical_formula_sum            'C30 H32 Br4 Cd N4 O S2'
_chemical_formula_weight         960.76
_chemical_name_systematic
;
Bis{2-[4-(methylsulfanyl)phenyl]-1<i>H</i>-benzimidazol-3-ium}
tetrabromidocadmate(II) ethanol monosolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1321(15)
_cell_length_b                   13.8746(10)
_cell_length_c                   22.2594(16)
_cell_measurement_reflns_used    7467
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.83
_cell_volume                     6835.3(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            93968
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    5.468
_exptl_absorpt_correction_T_max  0.4394
_exptl_absorpt_correction_T_min  0.4077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.791
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0318P)^2^+49.2262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                5951
_reflns_number_total             7467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2093.cif
_cod_data_source_block           I
_cod_database_code               2230291
_cod_database_fobs_code          2230291