(<i>Z</i>)-2-[(4-Methylphenyl)sulfonyl]-1,2-diphenyletheneselenol
Natarajan, Sampath; Mathews, Rita; Acta Crystallographica Section E 68 (2012) o442–; doi:10.1107/S1600536812001638

data_2233369
_publ_section_title
;
 (<i>Z</i>)-2-[(4-Methylphenyl)sulfonyl]-1,2-diphenyletheneselenol
;
_journal_coeditor_code           BQ2332
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o442
_journal_paper_doi               10.1107/S1600536812001638
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H18 O2 S Se'
_chemical_formula_moiety         'C21 H18 O2 S Se'
_chemical_formula_sum            'C21 H18 O2 S Se'
_chemical_formula_weight         413.37
_chemical_name_systematic
;
(<i>Z</i>)-2-[(4-Methylphenyl)sulfonyl]-1,2-diphenyletheneselenol
;
_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'
_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                 106.175(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.601(3)
_cell_length_b                   8.5238(12)
_cell_length_c                   21.187(3)
_cell_measurement_reflns_used    4449
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      1.96
_cell_volume                     3746.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.6895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                3330
_reflns_number_total             4449
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2332.cif
_cod_data_source_block           I
_cod_original_cell_volume        3746.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233369
_cod_database_fobs_code          2233369