1,1,2,2-Tetraphenyl-1λ^5^-diphosphane 1-sulfide
Aluri, Bhaskar R.; Peitz, Stephan; Wöhl, Anina; Peulecke, Normen; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 65 (2009) o404–; doi:10.1107/S1600536809002955

data_2220756
_publ_section_title
;
 1,1,2,2-Tetraphenyl-1\l^5^-diphosphane 1-sulfide
;
_journal_coeditor_code           CV2512
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o404
_journal_paper_doi               10.1107/S1600536809002955
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C24 H20 P2 S'
_chemical_formula_moiety         'C24 H20 P2 S'
_chemical_formula_sum            'C24 H20 P2 S'
_chemical_formula_weight         402.40
_chemical_name_systematic
;
1,1,2,2-Tetraphenyl-1\l^5^-diphosphane 1-sulfide
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.7298(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.32670(19)
_cell_length_b                   13.6496(4)
_cell_length_c                   16.0484(4)
_cell_measurement_reflns_used    32981
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      1.96
_cell_volume                     2042.12(9)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38972
_diffrn_reflns_theta_full        29.14
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.9613
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.1948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                4493
_reflns_number_total             5499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2512.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220756
_cod_database_fobs_code          2220756