Dibromido(4,4'-dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(dimethyl sulfoxide-κ<i>O</i>)cadmium
Shirvan, Sadif A.; Haydari Dezfuli, Sara; Acta Crystallographica Section E 68 (2012) m1006–m1007; doi:10.1107/S1600536812028553

data_2235696
_publ_section_title
;
 Dibromido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethyl
 sulfoxide-\k<i>O</i>)cadmium
;
_journal_coeditor_code           XU5571
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1006
_journal_page_last               m1007
_journal_paper_doi               10.1107/S1600536812028553
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd Br2 (C12 H12 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C14 H18 Br2 Cd1 N2 O S'
_chemical_formula_sum            'C14 H18 Br2 Cd N2 O S'
_chemical_formula_weight         534.58
_chemical_name_systematic
;
Dibromido(4,4'-dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(dimethyl
sulfoxide-\k<i>O</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                 103.377(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3940(6)
_cell_length_b                   15.2928(15)
_cell_length_c                   14.8606(9)
_cell_measurement_reflns_used    10741
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      1.94
_cell_volume                     1855.9(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD 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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16741
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    5.594
_exptl_absorpt_correction_T_max  0.3421
_exptl_absorpt_correction_T_min  0.1831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.8746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                3008
_reflns_number_total             4054
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5571.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H18 Br2 Cd1 N2 O S'
_cod_database_code               2235696
_cod_database_fobs_code          2235696