(2-{[2-(diphenylphosphino)phenyl]thio}phenyl)diphenylphosphine sulfide
Alvarez-Larena, Angel; Martinez-Cuevas, Francisco J.; Flor, Teresa; Real, Juli; Acta Crystallographica Section E 68 (2012) o3094–; doi:10.1107/S1600536812041347

data_2236538
_publ_section_title
;
 (2-{[2-(diphenylphosphino)phenyl]thio}phenyl)diphenylphosphine sulfide
;
_journal_coeditor_code           PK2445
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3094
_journal_paper_doi               10.1107/S1600536812041347
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C36 H28 P2 S2'
_chemical_formula_sum            'C36 H28 P2 S2'
_chemical_formula_weight         586.64
_chemical_name_systematic
;
(2-{[2-(diphenylphosphino)phenyl]thio}phenyl)diphenylphosphine sulfide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.404(2)
_cell_angle_beta                 79.151(2)
_cell_angle_gamma                81.976(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8595(10)
_cell_length_b                   11.0267(10)
_cell_length_c                   13.3031(12)
_cell_measurement_reflns_used    1777
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.57
_cell_volume                     1513.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.13
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\f and \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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10362
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         128
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                4414
_reflns_number_total             6991
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2445.cif
_cod_data_source_block           I
_cod_database_code               2236538
_cod_database_fobs_code          2236538