#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200353.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200353
loop_
_publ_author_name
'Staples, Richard J.'
'Segal, Brent M.'
_publ_section_title
;
Triisopropylphosphine sulfide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o432
_journal_page_last               o433
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C9 H21 P S'
_chemical_formula_moiety         'C9 H21 P S'
_chemical_formula_sum            'C9 H21 P S'
_chemical_formula_weight         192.29
_chemical_name_common            'Triisopropylphosphine sulfide'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I b a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5730(10)
_cell_length_b                   13.8717(9)
_cell_length_c                   12.6880(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2388.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.069
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_database_code               2200353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'
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
P1 .18403(12) .23903(13) .0000 .0658(8) Uani d S 1 . . P
S1 .29883(13) .32501(15) .0000 .1018(11) Uani d S 1 . . S
C4 .0689(5) .3047(6) .0000 .082(3) Uani d S 1 . . C
H4A .0158 .2589 .0000 .098 Uiso d SR 1 . . H
C1 .1801(4) .1698(5) .1221(7) .120(3) Uani d . 1 . . C
H1A .1754 .2184 .1780 .144 Uiso calc R 1 . . H
C5 .0585(4) .3666(4) .1002(7) .133(3) Uani d . 1 . . C
H5A -.0033 .4001 .0987 .200 Uiso calc R 1 . . H
H5B .1114 .4125 .1031 .200 Uiso calc R 1 . . H
H5C .0611 .3257 .1612 .200 Uiso calc R 1 . . H
C3 .0872(6) .1046(6) .1374(8) .215(6) Uani d . 1 . . C
H3A .0910 .0726 .2044 .323 Uiso calc R 1 . . H
H3B .0845 .0575 .0821 .323 Uiso calc R 1 . . H
H3C .0289 .1439 .1352 .323 Uiso calc R 1 . . H
C2 .2698(5) .1158(5) .1464(7) .143(3) Uani d . 1 . . C
H2A .2618 .0830 .2125 .214 Uiso calc R 1 . . H
H2B .3245 .1595 .1510 .214 Uiso calc R 1 . . H
H2C .2819 .0695 .0917 .214 Uiso calc R 1 . . H
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
P1 .0429(10) .0582(12) .0963(17) -.0076(8) .000 .000
S1 .0470(11) .0755(15) .183(3) -.0175(9) .000 .000
C4 .044(4) .079(5) .121(8) -.017(4) .000 .000
C1 .086(5) .115(5) .159(7) -.012(4) -.024(5) .041(5)
C5 .084(4) .131(6) .185(8) -.002(4) .038(5) -.061(6)
C3 .119(6) .217(9) .310(15) -.056(6) -.017(7) .183(10)
C2 .143(6) .105(5) .181(10) .018(5) -.064(6) .015(6)
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
P1 C4 . 1.809(8) ?
P1 C1 10 1.824(8) ?
P1 C1 . 1.824(8) ?
P1 S1 . 1.962(2) ?
C4 C5 . 1.540(7) ?
C4 C5 10 1.540(7) ?
C1 C2 . 1.462(8) ?
C1 C3 . 1.564(8) ?