Bis(4-fluorobenzyl-κ<i>C</i>)bis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato-κ^2^<i>N</i>^4^,<i>S</i>^5^)tin(IV)
Deng, Ai-Xia; Xie, Qian; Teng, Mou-Yong; Fu, Guo-Jia; Acta Crystallographica Section E 67 (2011) m1735–; doi:10.1107/S1600536811046654

data_2233012
_publ_section_title
;
 Bis(4-fluorobenzyl-\k<i>C</i>)bis(3-methylsulfanyl-1,2,4-thiadiazole-5-thiolato-\k^2^<i>N</i>^4^,<i>S</i>^5^)tin(IV)
;
_journal_coeditor_code           XU5378
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1735
_journal_paper_doi               10.1107/S1600536811046654
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Sn (C7 H6 F)2 (C3 H3 N2 S3)2]'
_chemical_formula_moiety         'C20 H18 F2 N4 S6 Sn'
_chemical_formula_sum            'C20 H18 F2 N4 S6 Sn'
_chemical_formula_weight         663.43
_chemical_name_systematic
;
Bis(4-fluorobenzyl-\k<i>C</i>)bis(3-methylsulfanyl-1,2,4-thiadiazole-5-
thiolato-\k^2^<i>N</i>^4^,<i>S</i>^5^)tin(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.081(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9011(14)
_cell_length_b                   17.769(2)
_cell_length_c                   10.7120(10)
_cell_measurement_reflns_used    4420
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.222
_cell_measurement_theta_min      2.4495
_cell_volume                     2566.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6371
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.5423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+2.4296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                2032
_reflns_number_total             2269
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5378.cif
_cod_data_source_block           I
_cod_original_cell_volume        2566.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233012
_cod_database_fobs_code          2233012