data_8100951
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year      2001
_publ_section_title
;
  Redetermination of bis(O,O'-diisopropylphosphorothionyl)disulfide
  at 173 K, [(OiPr)2P(=S)S]2
;
loop_
_publ_author_name
' Tiekink, E.R.T. '
_chemical_formula_sum  'C12 H28 O4 P2 S4 '
_chemical_formula_moiety  'C12 H28 O4 P2 S4 '
_chemical_formula_structural  '[(OiPr)2 P(=S)S]2'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number  2
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '  -x,  -y,  -z'
_cell_length_a  8.364(4)
_cell_length_b  8.481(4)
_cell_length_c  8.134(3)
_cell_angle_alpha  111.06(3)
_cell_angle_beta  94.83(4)
_cell_angle_gamma  97.78(4)
_cell_volume  527.9(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.341
_chemical_formula_weight  426.54
_diffrn_ambient_temperature  173
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_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.03463(18) 0.03100(17) 0.01930(15) 0.00817(12) 0.00375(11) 0.01534(13)
S2 0.02889(17) 0.02792(17) 0.03611(18) 0.01026(13) 0.00540(12) 0.01238(12)
P1 0.02100(15) 0.01993(15) 0.01998(15) 0.00709(11) 0.00246(10) 0.00402(10)
O1 0.0269(4) 0.0236(4) 0.0232(4) 0.0078(3) 0.0061(3) 0.0005(3)
O2 0.0259(4) 0.0231(4) 0.0241(4) 0.0048(3) 0.0054(3) -0.0003(3)
C1 0.0254(5) 0.0242(5) 0.0278(5) 0.0106(4) 0.0052(4) 0.0018(4)
C2 0.0430(8) 0.0441(8) 0.0585(10) 0.0359(8) 0.0016(7) 0.0038(7)
C3 0.0260(6) 0.0380(7) 0.0383(7) 0.0148(6) 0.0071(5) 0.0051(5)
C4 0.0286(6) 0.0244(5) 0.0309(6) 0.0058(5) 0.0084(5) -0.0007(4)
C5 0.0257(6) 0.0431(8) 0.0601(10) 0.0145(7) 0.0020(6) 0.0034(6)
C6 0.0410(8) 0.0282(6) 0.0474(8) 0.0153(6) 0.0061(6) 0.0005(5)
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) . ?