#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200872.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_2200872
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m20
_journal_page_last  m21
_publ_section_title
;
The space group of tris(dimethyldithiophosphato)osmium(III)
;
loop_
_publ_author_name
  'Ng, Seik Weng'
_chemical_formula_moiety  'C6 H18 O6 Os P3 S6'
_chemical_formula_sum  'C6 H18 O6 Os P3 S6'
_chemical_formula_iupac  '[Os (C2 H6 O2 P S2)3]'
_chemical_formula_weight  661.67
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  14.1380(10)
_cell_length_b  11.228(4)
_cell_length_c  12.9700(10)
_cell_angle_alpha  90.00(2)
_cell_angle_beta  96.990(10)
_cell_angle_gamma  90.00(2)
_cell_volume  2043.6(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.151
_diffrn_ambient_temperature  298(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
  Os1 1.0000  .340348(14)  .2500  .03051(7) Uani d S 1 . . Os
  S1  .88379(6)  .48689(8)  .29425(6)  .04313(19) Uani d . 1 . . S
  S2  .90608(6)  .35733(8)  .08183(6)  .0421(2) Uani d . 1 . . S
  S3  .90999(6)  .17753(7)  .31041(7)  .04145(18) Uani d . 1 . . S
  P1  .82094(6)  .46934(8)  .14797(6)  .03857(19) Uani d . 1 . . P
  P2 1.0000  .06660(11)  .2500  .0392(3) Uani d S 1 . . P
  O1  .71336(17)  .4286(2)  .1381(2)  .0511(6) Uani d . 1 . . O
  O2  .80188(18)  .5910(2)  .08814(19)  .0526(6) Uani d . 1 . . O
  O3  .95068(18)  -.0275(2)  .17078(18)  .0528(6) Uani d . 1 . . O
  C1  .6870(3)  .3135(4)  .1744(4)  .0613(10) Uani d . 1 . . C
  H1A  .6190  .3045  .1618  .092 Uiso calc R 1 . . H
  H1B  .7073  .3070  .2475  .092 Uiso calc R 1 . . H
  H1C  .7170  .2524  .1380  .092 Uiso calc R 1 . . H
  C2  .8808(4)  .6652(4)  .0679(4)  .0692(13) Uani d . 1 . . C
  H2A  .8571  .7353  .0309  .104 Uiso calc R 1 . . H
  H2B  .9212  .6218  .0267  .104 Uiso calc R 1 . . H
  H2C  .9168  .6880  .1325  .104 Uiso calc R 1 . . H
  C3  .8866(3)  .0119(4)  .0811(3)  .0668(11) Uani d . 1 . . C
  H3A  .8632  -.0560  .0409  .100 Uiso calc R 1 . . H
  H3B  .9203  .0635  .0391  .100 Uiso calc R 1 . . H
  H3C  .8340  .0543  .1041  .100 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
  Os1  .03257(11)  .02900(10)  .03024(10)  .000  .00492(6)  .000
  S1  .0479(5)  .0438(5)  .0382(4)  .0089(4)  .0072(3)  -.0066(3)
  S2  .0460(5)  .0464(5)  .0331(4)  .0090(3)  .0019(3)  -.0047(3)
  S3  .0424(4)  .0360(4)  .0474(4)  -.0053(3)  .0116(3)  .0020(3)
  P1  .0374(4)  .0373(5)  .0408(4)  .0060(3)  .0038(3)  .0015(3)
  P2  .0465(6)  .0292(6)  .0401(6)  .000  -.0016(5)  .000
  O1  .0393(13)  .0486(14)  .0642(14)  .0032(10)  .0012(11)  .0042(11)
  O2  .0543(15)  .0454(15)  .0587(14)  .0081(11)  .0087(11)  .0108(11)
  O3  .0665(16)  .0348(13)  .0526(14)  -.0008(11)  -.0108(12)  -.0061(10)
  C1  .054(2)  .050(2)  .081(3)  -.0058(18)  .011(2)  .006(2)
  C2  .087(3)  .052(3)  .073(3)  -.005(2)  .029(3)  .0110(19)
  C3  .079(3)  .054(2)  .059(2)  .000(2)  -.022(2)  -.0065(19)
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
  Os1 S1 . 2.4424(10) no
  Os1 S1 6_756 2.4424(10) no
  Os1 S2 . 2.4191(8) no
  Os1 S2 6_756 2.4191(8) no
  Os1 S3 . 2.4120(10) no
  Os1 S3 6_756 2.4120(10) no
  S1 P1 . 2.0044(12) no
  S2 P1 . 2.0045(12) no
  S3 P2 . 2.0067(12) no
  P1 O2 . 1.578(3) no
  P1 O1 . 1.579(3) no
  P2 O3 . 1.576(2) no
  P2 O3 6_756 1.576(2) no
  P2 S3 6_756 2.0067(12) no
  O1 C1 . 1.439(5) no
  O2 C2 . 1.443(5) no
  O3 C3 . 1.454(4) no
  C1 H1A .  .96 no
  C1 H1B .  .96 no
  C1 H1C .  .96 no
  C2 H2A .  .96 no
  C2 H2B .  .96 no
  C2 H2C .  .96 no
  C3 H3A .  .96 no
  C3 H3B .  .96 no
  C3 H3C .  .96 no