[3-Methoxy-1-(phenylsulfanyl)propyl]triphenyltin(IV) benzene 0.17-solvate
Ludwig, Gerd; Block, Michael; Wagner, Christoph; Steinborn, Dirk; Acta Crystallographica Section E 68 (2012) m149–; doi:10.1107/S1600536811055474

data_2233517
_publ_section_title
;
 [3-Methoxy-1-(phenylsulfanyl)propyl]triphenyltin(IV) benzene 0.17-solvate
;
_journal_coeditor_code           IS5011
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m149
_journal_paper_doi               10.1107/S1600536811055474
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Sn (C6 H5)3 (C10 H13 O S)], 0.17C6 H6'
_chemical_formula_moiety         'C28 H28 O S Sn, 0.17(C6 H6)'
_chemical_formula_sum            'C29 H29 O S Sn'
_chemical_formula_weight         544.27
_chemical_name_systematic
;
[3-Methoxy-1-(phenylsulfanyl)propyl]triphenyltin(IV) benzene 0.17-solvate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   35.338(3)
_cell_length_b                   35.338(3)
_cell_length_c                   10.5660(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      2.0
_cell_volume                     11426.8(16)
_computing_cell_refinement       'IPDS EXPOSE (Stoe & Cie, 1999)'
_computing_data_collection       'IPDS EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'IPDS INTEGRATE (Stoe & Cie, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22832
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS Software; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4986
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.99
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4905
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                4008
_reflns_number_total             4905
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            is5011.cif
_cod_data_source_block           I
_cod_original_cell_volume        11427.1(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2233517
_cod_database_fobs_code          2233517