Dibromido[1,1'-dibenzyl-2,2'-(sulfanediyldimethylene)di-1<i>H</i>-benzimidazole]cadmium(II) dimethylformamide solvate
Wang, Kaitong; Yuan, Jingkun; Chen, Guisheng; Chen, Qian; Wu, Huilu; Acta Crystallographica Section E 66 (2010) m993–; doi:10.1107/S1600536810028448

data_2226996
_publ_section_title
;
 Dibromido[1,1'-dibenzyl-2,2'-(sulfanediyldimethylene)di-1<i>H</i>-benzimidazole]cadmium(II)
 dimethylformamide solvate
;
_journal_coeditor_code           LH5084
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m993
_journal_paper_doi               10.1107/S1600536810028448
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Br2 (C30 H26 N4 S)], C3 H7 N O'
_chemical_formula_moiety         'C30 H26 Br2 Cd N4 S, C3 H7 N O'
_chemical_formula_sum            'C33 H33 Br2 Cd N5 O S'
_chemical_formula_weight         819.92
_chemical_name_systematic
;
Dibromido[1,1'-dibenzyl-2,2'-(sulfanediyldimethylene)di-1<i>H</i>-
benzimidazole]cadmium(II) dimethylformamide solvate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.0290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7437(8)
_cell_length_b                   16.7792(14)
_cell_length_c                   10.5931(9)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.22
_cell_volume                     1627.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9062
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    3.226
_exptl_absorpt_correction_T_max  0.4653
_exptl_absorpt_correction_T_min  0.3897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.636
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0374P)^2^+0.7961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2742
_reflns_number_total             3305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2226996
_cod_database_fobs_code          2226996