[μ~2~-2,5-Dimercapto-1,3,4-thiadiazole(2‒)-κ^2^<i>N</i>:<i>N</i>]bis(μ~2~-methanolato)-μ~3~-oxido-tris[bis(4-fluorobenzyl)tin(IV)] benzene hemisolvate
Jun-Hong Zhang; Chun-Lin Ma; Ru-Fen Zhang; Acta Crystallographica Section E 63 (2007) m2161–m2161; doi:10.1107/S1600536807033715

data_2214655
_publ_section_title
;[\m~2~-2,5-Dimercapto-1,3,4-thiadiazole(2--)-\k^2^<i>N</i>:<i>N</i>]bis(\m~2~-methanolato)-\m~3~-oxido-tris[bis(4-fluorobenzyl)tin(IV)]
 benzene hemisolvate
;
_journal_coeditor_code           GG2020
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2161
_journal_page_last               m2161
_journal_paper_doi               10.1107/S1600536807033715
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Sn3 (C7 H7 F)6 (C H3 O)2 (C2 N2 S3) O], 0.5C6 H6'
_chemical_formula_moiety         'C46 H48 F6 N2 O3 S3 Sn3, 0.5(C6 H6)'
_chemical_formula_sum            'C49 H51 F6 N2 O3 S3 Sn3'
_chemical_formula_weight         1276.12
_chemical_melting_point          356
_chemical_name_systematic
;
[\m~2~-2,5-Dimercapto-1,3,4-thiadiazole(2-)-\k^2^N:N]bis(\m~2~-
methanolato)-\m~3~-oxido-tris[bis(4-fluorobenzyl)tin(IV)] benzene hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 129.394(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3309(9)
_cell_length_b                   45.937(4)
_cell_length_c                   13.5763(8)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.77
_cell_volume                     4979.1(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51752
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.7514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2516
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.720
_refine_diff_density_min         -1.784
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.123P)^2^+12.502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                8279
_reflns_number_total             9782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214655
_cod_database_fobs_code          2214655