Dimethylbis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato)tin(IV)
Zhang, Junhong; Zhang, Rufen; Ma, Chunlin; Wang, Haizeng; Wang, Daqi; Acta Crystallographica Section E 65 (2009) m1030–; doi:10.1107/S1600536809030062

data_2223201
_publ_section_title
;
 Dimethylbis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato)tin(IV)
;
_journal_coeditor_code           TK2508
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1030
_journal_paper_doi               10.1107/S1600536809030062
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sn (C H3)2 (C3 H3 N2 S3)2]'
_chemical_formula_moiety         'C8 H12 N4 S6 Sn'
_chemical_formula_sum            'C8 H12 N4 S6 Sn'
_chemical_formula_weight         475.27
_chemical_name_systematic
;
Dimethylbis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato)tin(IV)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.721(9)
_cell_length_b                   16.383(10)
_cell_length_c                   16.282(10)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      3.0
_cell_volume                     3660(4)
_computing_cell_refinement       'SaINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD 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  0.086
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18306
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.039
_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^)+(0.0351P)^2^+5.554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2269
_reflns_number_total             3368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2508.cif
_cod_data_source_block           I
_cod_database_code               2223201
_cod_database_fobs_code          2223201