Dibromidobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylthiourea-κ<i>S</i>)cadmium(II)
Nawaz, Sidra; Sadaf, Sana; Fettouhi, Mohammed; Fazal, Atif; Ahmad, Saeed; Acta Crystallographica Section E 66 (2010) m950–; doi:10.1107/S1600536810028102

data_2227112
_publ_section_title
;
 Dibromidobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylthiourea-\k<i>S</i>)cadmium(II)
;
_journal_coeditor_code           WM2371
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m950
_journal_paper_doi               10.1107/S1600536810028102
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd Br2 (C5 H12 N2 S)2]'
_chemical_formula_moiety         'C10 H24 Br2 Cd N4 S2'
_chemical_formula_sum            'C10 H24 Br2 Cd N4 S2'
_chemical_formula_weight         536.67
_chemical_name_systematic
;
Dibromidobis(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylthiourea-
\k<i>S</i>)cadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 130.8340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6133(17)
_cell_length_b                   10.0690(9)
_cell_length_c                   13.4600(12)
_cell_measurement_reflns_used    12678
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.49
_cell_volume                     1908.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12678
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  0.4035
_exptl_absorpt_correction_T_min  0.3496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.449
_refine_ls_extinction_coef       0.0068(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0212
_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^)+(0.0250P)^2^+1.3001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                2114
_reflns_number_total             2379
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2371.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227112
_cod_database_fobs_code          2227112