Dibromido(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(dimethyl sulfoxide-κ<i>O</i>)cadmium
Moghanlou, Khadijeh; Acta Crystallographica Section E 69 (2013) m49–; doi:10.1107/S1600536812050106

data_2237164
_publ_section_title
;
 Dibromido(2,9-dimethyl-1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(dimethyl
 sulfoxide-\k<i>O</i>)cadmium
;
_journal_coeditor_code           HY2608
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m49
_journal_paper_doi               10.1107/S1600536812050106
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd Br2 (C14 H12 N2) (C2 H6 O S)]'
_chemical_formula_moiety         'C16 H18 Br2 Cd N2 O S'
_chemical_formula_sum            'C16 H18 Br2 Cd N2 O S'
_chemical_formula_weight         558.60
_chemical_name_systematic
;
Dibromido(2,9-dimethyl-1,10-phenanthroline-\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                 95.724(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1468(9)
_cell_length_b                   17.3814(15)
_cell_length_c                   13.6369(13)
_cell_measurement_reflns_used    15831
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      1.90
_cell_volume                     1921.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012) and <i>Mercury</i>
(Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'SHELXL97 (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'
_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  0.1082
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15831
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    5.423
_exptl_absorpt_correction_T_max  0.3245
_exptl_absorpt_correction_T_min  0.2215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                2196
_reflns_number_total             3766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2608.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237164
_cod_database_fobs_code          2237164