[2-(1,3-Dithiolan-2-ylidene)-5-(4-methylphenyl)-3-oxopent-4-enoato-κ<i>O</i>]triphenyltin(IV)
Mei, Ze-Min; Fang, Wei; Acta Crystallographica Section E 64 (2008) m857–; doi:10.1107/S1600536808015754

data_2218704
_publ_section_title
'[2-(1,3-Dithiolan-2-ylidene)-5-(4-methylphenyl)-3-oxopent-4-enoato-\k<i>O</i>]triphenyltin(IV)'
_journal_coeditor_code           HB2734
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m857
_journal_paper_doi               10.1107/S1600536808015754
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Sn (C6 H5)3 (C17 H17 O3 S2)]'
_chemical_formula_moiety         'C35 H32 O3 S2 Sn'
_chemical_formula_sum            'C35 H32 O3 S2 Sn'
_chemical_formula_weight         683.42
_chemical_name_systematic
;
[2-(1,3-Dithiolan-2-ylidene)-5-(4-methylphenyl)-3-oxopent-4-enoato-
\kO]triphenyltin(IV)
;
_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                 106.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.736(3)
_cell_length_b                   14.945(3)
_cell_length_c                   17.733(4)
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      22.21
_cell_measurement_theta_min      2.87
_cell_volume                     3230.4(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0285P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                4186
_reflns_number_total             5654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2734.cif
_cod_data_source_block           I
_cod_original_cell_volume        3230.4(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218704
_cod_database_fobs_code          2218704