data_2012064
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  835
_journal_page_last  837
_publ_section_title
;
 Tris(tert-butyl)phosphine sulfide - a phosphine sulfide with three bulky
 substituents
;
loop_
_publ_author_name
  'Steinberger, Hans-Uwe'
  'Ziemer, Burkhard'
  'Meisel, Manfred'
_chemical_formula_moiety  'C12 H27 P S'
_chemical_formula_sum  'C12 H27 P S'
_chemical_formula_weight  234.37
_symmetry_cell_setting  Cubic
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  'y, z, x'
  '-y+1/2, -z, x+1/2'
  'y+1/2, -z+1/2, -x'
  '-y, z+1/2, -x+1/2'
  'z, x, y'
  '-z, x+1/2, -y+1/2'
  '-z+1/2, -x, y+1/2'
  'z+1/2, -x+1/2, -y'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
  '-y, -z, -x'
  'y-1/2, z, -x-1/2'
  '-y-1/2, z-1/2, x'
  'y, -z-1/2, x-1/2'
  '-z, -x, -y'
  'z, -x-1/2, y-1/2'
  'z-1/2, x, -y-1/2'
  '-z-1/2, x-1/2, y'
_cell_length_a  14.232(12)
_cell_length_b  14.232(12)
_cell_length_c  14.232(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2883(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.080
_diffrn_ambient_temperature  180(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .3148(3)  .6808(3)  .0288(3)  .0322(10) Uani d D 1 . . C
  C2  .3563(5)  .7782(4)  .0032(5)  .0418(18) Uani d PD  .697(10) A 1 C
  H2A  .3397  .8238  .0520  .063 Uiso calc PR  .697(10) A 1 H
  H2B  .3307  .7989  -.0573  .063 Uiso calc PR  .697(10) A 1 H
  H2C  .4249  .7735  -.0013  .063 Uiso calc PR  .697(10) A 1 H
  C2S  .3013(11)  .7852(10)  .0128(12)  .0418(18) Uani d PD  .303(10) A 2 C
  H2S1  .2540  .8092  .0567  .063 Uiso calc PR  .303(10) A 2 H
  H2S2  .2802  .7960  -.0519  .063 Uiso calc PR  .303(10) A 2 H
  H2S3  .3610  .8179  .0232  .063 Uiso calc PR  .303(10) A 2 H
  C3  .3540(6)  .6089(5)  -.0403(5)  .043(2) Uani d PD  .697(10) A 1 C
  H3A  .4217  .6017  -.0299  .047 Uiso calc PR  .697(10) A 1 H
  H3B  .3428  .6305  -.1047  .047 Uiso calc PR  .697(10) A 1 H
  H3C  .3227  .5483  -.0306  .047 Uiso calc PR  .697(10) A 1 H
  C3S  .3899(11)  .6447(13)  -.0403(13)  .043(2) Uani d PD  .303(10) A 2 C
  H3SA  .3995  .5772  -.0307  .047 Uiso calc PR  .303(10) A 2 H
  H3SB  .4491  .6781  -.0294  .047 Uiso calc PR  .303(10) A 2 H
  H3SC  .3689  .6559  -.1050  .047 Uiso calc PR  .303(10) A 2 H
  C4  .2092(5)  .6917(6)  .0152(5)  .0440(19) Uani d PD  .697(10) A 1 C
  H4A  .1851  .7386  .0595  .048 Uiso calc PR  .697(10) A 1 H
  H4B  .1782  .6313  .0266  .048 Uiso calc PR  .697(10) A 1 H
  H4C  .1963  .7123  -.0493  .048 Uiso calc PR  .697(10) A 1 H
  C4S  .2166(10)  .6368(11)  .0064(12)  .0440(19) Uani d PD  .303(10) A 2 C
  H4SA  .2197  .5685  .0145  .048 Uiso calc PR  .303(10) A 2 H
  H4SB  .1992  .6515  -.0586  .048 Uiso calc PR  .303(10) A 2 H
  H4SC  .1695  .6629  .0492  .048 Uiso calc PR  .303(10) A 2 H
  P  .34295(6)  .65705(6)  .15705(6)  .0210(4) Uani d S 1 A . P
  S  .26333(6)  .73667(6)  .23667(6)  .0275(5) Uani d S 1 . . S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .038(2)  .036(2)  .023(2)  .0033(18)  -.0031(17)  .0008(17)
  C2  .058(5)  .041(3)  .026(3)  .008(4)  .007(4)  .002(2)
  C2S  .058(5)  .041(3)  .026(3)  .008(4)  .007(4)  .002(2)
  C3  .052(5)  .050(5)  .026(3)  .012(3)  -.002(3)  -.010(3)
  C3S  .052(5)  .050(5)  .026(3)  .012(3)  -.002(3)  -.010(3)
  C4  .042(3)  .055(5)  .035(3)  .010(4)  -.011(3)  .001(4)
  C4S  .042(3)  .055(5)  .035(3)  .010(4)  -.011(3)  .001(4)
  P  .0210(4)  .0210(4)  .0210(4)  .0011(4)  .0011(4)  -.0011(4)
  S  .0275(5)  .0275(5)  .0275(5)  .0038(4)  .0038(4)  -.0038(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2S . 1.515(13) ?
  C1 C4 . 1.524(7) ?
  C1 C3 . 1.524(7) ?
  C1 C3S . 1.540(14) ?
  C1 C2 . 1.551(7) ?
  C1 C4S . 1.564(14) ?
  C1 P . 1.899(4) ?
  P C1 8_655 1.899(4) ?
  P C1 11_564 1.899(4) ?
  P S . 1.963(3) ?