Tris(<i>tert</i>-butyl)phosphine sulfide, a phosphine sulfide with three bulky substituents
Steinberger, Hans-Uwe; Ziemer, Burkhard; Meisel, Manfred; Acta Crystallographica Section C 57 (2001) 835–837; doi:10.1107/S0108270101005959

data_2012064
_publ_section_title
;
 Tris(<i>tert</i>-butyl)phosphine sulfide, a phosphine sulfide with
 three bulky substituents
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              835
_journal_page_last               837
_journal_paper_doi               10.1107/S0108270101005959
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H27 P S'
_chemical_formula_sum            'C12 H27 P S'
_chemical_formula_weight         234.37
_chemical_name_systematic
;
 tris-tert.-butyl-phosphine sulfide
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.232(12)
_cell_length_b                   14.232(12)
_cell_length_c                   14.232(12)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.0
_cell_volume                     2883(4)
_computing_cell_refinement       STADI4-1.06
_computing_data_collection       'STADI4-1.06 (Stoe & Cie, 1997)'
_computing_data_reduction        'XRED1.07 (Stoe & Cie, 1997)'
_computing_molecular_graphics    'XSTEP2.18 (Stoe & Cie, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device       'Stoe STADI-4 diffractometer'
_diffrn_measurement_method       2\Q/\w-scan,ratio=0,width(\w)=3.2-3.2\%
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0088
_diffrn_reflns_av_sigmaI/netI    .0159
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1065
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        1.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .304
_exptl_absorpt_correction_T_max  .8456
_exptl_absorpt_correction_T_min  .8197
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 (North et al., 1968)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       cube
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          .68
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .57
_refine_diff_density_max         .350
_refine_diff_density_min         -.338
_refine_ls_extinction_coef       .0027(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         901
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_gt           .063
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+9.0951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .136
_reflns_number_gt                816
_reflns_number_total             901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bj1020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012064
_cod_database_fobs_code          2012064