Bromo(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')diphenyltin(IV)
Tian, Lai-Jin; Mao, Wu-Tao; Sun, Yu-Xi; Liu, Xi-Cheng; Acta Crystallographica Section E 62 (2006) m1675–m1676; doi:10.1107/S1600536806024032

data_2209526
_publ_section_title
Bromo(<i>N</i>,<i>N</i>-dimethyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')diphenyltin(IV)
_journal_coeditor_code           HB2094
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1675
_journal_page_last               m1676
_journal_paper_doi               10.1107/S1600536806024032
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sn Br (C6 H5)2 (C3 H6 N S2)]'
_chemical_formula_moiety         'C15 H16 Br N S2 Sn'
_chemical_formula_sum            'C15 H16 Br N S2 Sn'
_chemical_formula_weight         473.01
_chemical_name_systematic
;
Bromo(N,N-dimethyldithiocarbamato-\k^2^S,S')diphenyltin(IV)
;
_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                 91.772(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.560(8)
_cell_length_b                   9.133(3)
_cell_length_c                   21.838(10)
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.98
_cell_measurement_theta_min      2.25
_cell_volume                     3501(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9614
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.643
_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     183
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0421
_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^)+(0.029P)^2^+3.0728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2687
_reflns_number_total             3634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2094.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209526
_cod_database_fobs_code          2209526