Dibromido(dimethyl sulfoxide-κ<i>O</i>)(6-methyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')cadmium
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m1124–; doi:10.1107/S1600536812033168

data_2235864
_publ_section_title
;
 Dibromido(dimethyl
 sulfoxide-\k<i>O</i>)(6-methyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')cadmium
;
_journal_coeditor_code           HY2573
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1124
_journal_paper_doi               10.1107/S1600536812033168
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd Br2 (C11 H10 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C13 H16 Br2 Cd N2 O S'
_chemical_formula_sum            'C13 H16 Br2 Cd N2 O S'
_chemical_formula_weight         520.56
_chemical_name_systematic
;
Dibromido(dimethyl
sulfoxide-\k<i>O</i>)(6-methyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')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                 106.561(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0169(6)
_cell_length_b                   14.5503(8)
_cell_length_c                   14.1473(8)
_cell_measurement_reflns_used    14429
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.05
_cell_volume                     1779.11(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.1138
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14429
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    5.833
_exptl_absorpt_correction_T_max  0.240
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.353
_refine_diff_density_min         -1.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+0.2130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1750
_reflns_number_gt                2683
_reflns_number_total             3487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2573.cif
_cod_data_source_block           I
_cod_original_cell_volume        1779.11(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235864
_cod_database_fobs_code          2235864