Diphenyl[2-(phenylsulfonyl)propan-2-yl]-λ^5^-phosphanethione
Gessner, Viktoria H.; Acta Crystallographica Section E 68 (2012) o1045–; doi:10.1107/S1600536812010082

data_2234116
_publ_section_title
;
 Diphenyl[2-(phenylsulfonyl)propan-2-yl]-\l^5^-phosphanethione
;
_journal_coeditor_code           BT5837
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1045
_journal_paper_doi               10.1107/S1600536812010082
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C21 H21 O2 P S2'
_chemical_formula_moiety         'C21 H21 O2 P S2'
_chemical_formula_sum            'C21 H21 O2 P S2'
_chemical_formula_weight         400.47
_chemical_melting_point          410
_chemical_name_common
;
2-(Phenylsulfonyl)-2-(diphenylthiophosphinoyl)propane
;
_chemical_name_systematic
;
Diphenyl[2-(phenylsulfonyl)propan-2-yl]-\l^5^-phosphanethione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2137(7)
_cell_length_b                   14.3714(13)
_cell_length_c                   16.6728(15)
_cell_measurement_reflns_used    3457
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.87
_cell_volume                     1968.1(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \w
_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  0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30953
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.13
_refine_ls_abs_structure_details 'Flack (1983), 1467 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.2311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                3373
_reflns_number_total             3457
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5837.cif
_cod_data_source_block           I
_cod_database_code               2234116
_cod_database_fobs_code          2234116