#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100951.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_8100951
loop_
_publ_author_name
'Tiekink, E.R.T.'
_publ_section_title
;
Refinement of the crystal structure of bis(O,O'-diisopropylphosphorothionyl)
disulfide at 173 K, [(C₃H₇O)₂PS₂]₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              247
_journal_page_last               248
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'C12 H28 O4 P2 S4 '
_chemical_formula_structural     '[(OiPr)2 P(=S)S]2'
_chemical_formula_sum            'C12 H28 O4 P2 S4'
_chemical_formula_weight         426.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.06(3)
_cell_angle_beta                 94.83(4)
_cell_angle_gamma                97.78(4)
_cell_formula_units_Z            1
_cell_length_a                   8.364(4)
_cell_length_b                   8.481(4)
_cell_length_c                   8.134(3)
_cell_measurement_temperature    173
_cell_volume                     527.9(5)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.341
_cod_original_formula_sum        'C12 H28 O4 P2 S4 '
_cod_database_code               8100951
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,  -y,  -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_Wyckoff_symbol
_atom_site_symmetry_multiplicity
S1 S 0.06740(4) 0.40251(4) 0.44192(4) 0.02772(10) Uani ? ? i 2
S2 S 0.31975(4) 0.21702(4) 0.58352(5) 0.03069(11) Uani ? ? i 2
P1 P 0.18873(3) 0.39073(3) 0.66998(4) 0.02041(10) Uani ? ? i 2
O1 O 0.05944(10) 0.36860(11) 0.79217(11) 0.02512(18) Uani ? ? i 2
O2 O 0.27414(10) 0.57757(11) 0.79274(11) 0.02589(18) Uani ? ? i 2
C1 C -0.05906(14) 0.20738(15) 0.74019(16) 0.0257(2) Uani ? ? i 2
C2 C -0.0160(2) 0.1221(2) 0.8671(3) 0.0446(4) Uani ? ? i 2
C3 C -0.22569(17) 0.2562(2) 0.7491(2) 0.0339(3) Uani ? ? i 2
C4 C 0.41430(16) 0.66782(16) 0.74393(18) 0.0295(3) Uani ? ? i 2
C5 C 0.56439(19) 0.6738(2) 0.8629(3) 0.0449(4) Uani ? ? i 2
C6 C 0.3758(2) 0.84244(19) 0.7666(2) 0.0392(3) Uani ? ? i 2
H1 H -0.0473(19) 0.135(2) 0.622(2) 0.023(4) Uiso ? ? i 2
H2 H -0.031(3) 0.202(3) 0.994(3) 0.066(7) Uiso ? ? i 2
H3 H -0.088(3) 0.019(3) 0.836(3) 0.065(7) Uiso ? ? i 2
H4 H 0.096(3) 0.098(3) 0.854(3) 0.055(6) Uiso ? ? i 2
H5 H -0.238(2) 0.333(3) 0.876(3) 0.046(5) Uiso ? ? i 2
H6 H -0.299(3) 0.157(3) 0.721(3) 0.050(5) Uiso ? ? i 2
H7 H -0.250(3) 0.313(3) 0.677(3) 0.057(6) Uiso ? ? i 2
H8 H 0.424(2) 0.608(2) 0.623(2) 0.032(4) Uiso ? ? i 2
H9 H 0.583(3) 0.563(3) 0.846(3) 0.054(6) Uiso ? ? i 2
H10 H 0.557(3) 0.744(3) 0.993(3) 0.052(6) Uiso ? ? i 2
H11 H 0.652(3) 0.734(3) 0.834(3) 0.062(6) Uiso ? ? i 2
H12 H 0.358(2) 0.908(3) 0.896(3) 0.051(6) Uiso ? ? i 2
H13 H 0.461(3) 0.903(3) 0.737(3) 0.055(6) Uiso ? ? i 2
H14 H 0.278(2) 0.843(3) 0.693(3) 0.047(5) Uiso ? ? i 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 2.0795(10) . ?
S1 S1 2.1118(12) 2_566 ?
S2 P1 1.9205(11) . ?
P1 O2 1.5666(13) . ?
P1 O1 1.5661(11) . ?
O1 C1 1.4756(17) . ?
O2 C4 1.4736(16) . ?
C1 C2 1.504(2) . ?
C1 C3 1.5069(19) . ?
C4 C5 1.503(2) . ?
C4 C6 1.508(2) . ?
