Bis(4-fluorobenzyl)bis(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiodiazole-2-thiolato)tin(IV)
Li, Lei; Zeng, Suyuan; Yan, Nana; Acta Crystallographica Section E 68 (2012) m83–; doi:10.1107/S1600536811054274

data_2233193
_publ_section_title
;
 Bis(4-fluorobenzyl)bis(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiodiazole-2-thiolato)tin(IV)
;
_journal_coeditor_code           HP2022
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m83
_journal_paper_doi               10.1107/S1600536811054274
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sn (C7 H6 F)2 (C8 H5 N2 S3)2]'
_chemical_formula_sum            'C30 H22 F2 N4 S6 Sn'
_chemical_formula_weight         787.57
_chemical_name_systematic
;
Bis(4-fluorobenzyl)bis(4-phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-
thiodiazole-2-thiolato)tin(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           SHELXL-97
_cell_angle_alpha                80.278(2)
_cell_angle_beta                 66.6860(10)
_cell_angle_gamma                77.9180(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8560(10)
_cell_length_b                   12.5901(13)
_cell_length_c                   13.3741(15)
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.197
_cell_measurement_theta_min      2.464
_cell_volume                     1634.0(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.1919
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8703
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.570
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5687
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                2469
_reflns_number_total             5687
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2022.cif
_cod_data_source_block           I
_cod_database_code               2233193
_cod_database_fobs_code          2233193