A 3-phenylsulfinyl-1-phenylsulfonylindole
Beddoes, R.L.; Kettle, J.G.; Joule, J.A.; Acta Crystallographica Section C 50 (1994) 1989–1992; doi:10.1107/S0108270194003902

data_2010299
_publ_section_title
;
 A 3-phenylsulfinyl-1-phenylsulfonylindole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1989
_journal_page_last               1992
_journal_paper_doi               10.1107/S0108270194003902
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H20 N2 O3 S2'
_chemical_formula_weight         448.55
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 107.25(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.065(5)
_cell_length_b                   15.372(3)
_cell_length_c                   14.488(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    295
_cell_measurement_theta_max      37
_cell_measurement_theta_min      30
_cell_volume                     2140.7(13)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3558
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -1.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.45
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.30
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         2287
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.077
_reflns_number_observed          2287
_reflns_number_total             3347
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1086.cif
_cod_data_source_block           hu1086a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2141.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010299