(<i>Z</i>)- and (<i>E</i>)-1-methylthio-1-triphenylstannyl-2-phenylethene
Bruhn, Clemens; Steinborn, Dirk; Lébl, Tomáš; Holeček, Jaroslav; Acta Crystallographica Section C 55 (1999) 363–365; doi:10.1107/S0108270198015200

data_2008281
_publ_section_title
;
 (<i>Z</i>)- and
 (<i>E</i>)-1-methylthio-1-triphenylstannyl-2-phenylethene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              363
_journal_page_last               365
_journal_paper_doi               10.1107/S0108270198015200
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Sn (C6 H5)3 (C9 H9 S)]'
_chemical_formula_moiety         'C27 H24 S Sn'
_chemical_formula_sum            'C27 H24 S Sn'
_chemical_formula_weight         499.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                83.380(8)
_cell_angle_beta                 81.737(8)
_cell_angle_gamma                67.018(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5512(8)
_cell_length_b                   11.0433(8)
_cell_length_c                   12.3793(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      10.0
_cell_volume                     1187.10(18)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Stadi4 4-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3732
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type
'semi empirical via \y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.841
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.239
_refine_ls_goodness_of_fit_obs   1.008
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_restrained_S_obs      1.008
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1046P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.189
_refine_ls_wR_factor_obs         0.132
_reflns_number_observed          3070
_reflns_number_total             3732
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1382.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1046P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1046P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1187.1(2)
_cod_database_code               2008281