<i>trans</i>-7,7-Diphenyl-7-silabicyclo[3.3.0]octan-3-one <i>p</i>-Tosylhydrazone Tetrahydrofuran Solvate
Boss, Christoph; Stoeckli-Evans, Helen; Keese, Reinhart; Acta Crystallographica Section C 54 (1998) 1856–1858; doi:10.1107/S0108270198005198

data_2007874
_publ_section_title
;
 <i>trans</i>-7,7-Diphenyl-7-silabicyclo[3.3.0]octan-3-one
 <i>p</i>-Tosylhydrazone Tetrahydrofuran Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1856
_journal_page_last               1858
_journal_paper_doi               10.1107/S0108270198005198
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C26 H28 N2 O2 S1 Si1, C4 H8 O1'
_chemical_formula_sum            'C30 H36 N2 O3 S Si'
_chemical_formula_weight         532.76
_chemical_name_systematic        ?
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.778(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.834(3)
_cell_length_b                   6.2885(5)
_cell_length_c                   30.971(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     5603.5(9)
_computing_cell_refinement       'CELL (Stoe Cie, 1997b)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997a)'
_computing_data_reduction        'INTEGRATE (Stoe Cie, 1997c)'
_computing_molecular_graphics    'PLATON/PLUTON (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0.81
_diffrn_measured_fraction_theta_full 0.432
_diffrn_measured_fraction_theta_max 0.432
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f rotation'
_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  0.127
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    'H atoms riding (see below)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.077
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1521P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.225
_reflns_number_gt                3164
_reflns_number_total             4704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ab1537.cif
_cod_data_source_block           ab1537
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1521P)^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^)+(0.1521P)^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        5603.5(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007874