Dibutylbis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato)tin(IV)
Jun-Hong Zhang; Ru-Fen Zhang; Chun-Lin Ma; Da-Qi Wang; Acta Crystallographica Section E 61 (2005) m2075–m2077; doi:10.1107/S1600536805028710

data_2207062
_publ_section_title
;
 Dibutylbis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato)tin(IV)
;
_journal_coeditor_code           SG6028
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2075
_journal_page_last               m2077
_journal_paper_doi               10.1107/S1600536805028710
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Sn (C4 H9)2 (C3 H3 S3 N2)2]'
_chemical_formula_moiety         'C14 H24 N4 S6 Sn'
_chemical_formula_sum            'C14 H24 N4 S6 Sn'
_chemical_formula_weight         559.42
_chemical_melting_point          354
_chemical_name_systematic
;
Bis(3-methylmercapto-5-mercapto-1,2,4-thiadiazole)dibutyltin(IV)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                77.549(6)
_cell_angle_beta                 82.877(6)
_cell_angle_gamma                68.646(6)
_cell_formula_units_Z            2
_cell_length_a                   9.386(4)
_cell_length_b                   10.059(5)
_cell_length_c                   13.561(6)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.21
_cell_volume                     1162.9(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6113
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.6841
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0337P)^2^+0.7694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                3253
_reflns_number_total             4037
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg6028.cif
_cod_data_source_block           I
_cod_original_cell_volume        1162.9(10)
_cod_database_code               2207062
_cod_database_fobs_code          2207062