(Dimethyl sulfoxide-κ<i>O</i>)diphenyl(3-thioxo-3<i>H</i>-1,2-dithiole-4,5-dithiolato-κ^2^<i>S</i>^4^,<i>S</i>^5^)tin(IV)
Comerlato, Nadia M.; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 65 (2009) m1592–m1593; doi:10.1107/S1600536809047904

data_2224254
_publ_section_title
;(Dimethyl
 sulfoxide-\k<i>O</i>)diphenyl(3-thioxo-3<i>H</i>-1,2-dithiole-4,5-dithiolato-\k^2^<i>S</i>^4^,<i>S</i>^5^)tin(IV)
;
_journal_coeditor_code           HB5220
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1592
_journal_page_last               m1593
_journal_paper_doi               10.1107/S1600536809047904
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C6 H5)2 (C3 S5) (C2 H6 O S)]'
_chemical_formula_moiety         'C17 H16 O S6 Sn'
_chemical_formula_sum            'C17 H16 O S6 Sn'
_chemical_formula_weight         547.35
_chemical_name_systematic
;
(Dimethyl
sulfoxide-\k<i>O</i>)diphenyl(3-thioxo-3<i>H</i>-1,2-dithiole-4,5-dithiolato-
\k^2^<i>S</i>^4^,<i>S</i>^5^)tin(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 96.892(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1420(5)
_cell_length_b                   15.7237(6)
_cell_length_c                   11.9646(6)
_cell_measurement_reflns_used    44319
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     2080.97(16)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker--Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22729
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.85
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max_lt       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^)+(0.0404P)^2^+1.7706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                3906
_reflns_number_total             4770
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5220.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224254
_cod_database_fobs_code          2224254