Tris[2-(methylsulfanyl)phenyl]phosphine
Uttecht, Jan-Georg; Tuczek, Felix; Näther, Christian; Acta Crystallographica Section E 61 (2005) o2916–o2917; doi:10.1107/S1600536805025602

data_2206638
_publ_section_title
;
 Tris[2-(methylsulfanyl)phenyl]phosphine
;
_journal_coeditor_code           BT6715
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2916
_journal_page_last               o2917
_journal_paper_doi               10.1107/S1600536805025602
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H21 P S3'
_chemical_formula_moiety         'C21 H21 P S3'
_chemical_formula_sum            'C21 H21 P S3'
_chemical_formula_weight         400.53
_chemical_name_common            Tris(o-methylthiophenyl)phosphine
_chemical_name_systematic
;
Tris[2-(methylsulfanyl)phenyl]phosphine
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            24
_cell_length_a                   23.4523(15)
_cell_length_b                   23.4523(15)
_cell_length_c                   25.4022(18)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      12.5
_cell_volume                     12099.7(14)
_computing_cell_refinement       IPDS
_computing_data_collection       'IPDS (Stoe & Cie, 1998)'
_computing_data_reduction        IPDS
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34061
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.77
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0594P)^2^+57.688P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                5279
_reflns_number_total             6469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6715.cif
_cod_data_source_block           I
_cod_original_cell_volume        12099.6(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2206638