#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200873.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_2200873
loop_
_publ_author_name
'Ng, Seik Weng'
_publ_section_title
;
The space group of tris(dimethyldithiophosphato)ruthenium(III)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m18
_journal_page_last               m19
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ru (C2 H6 O2 P S2)3]'
_chemical_formula_moiety         'C6 H18 O6 P3 Ru S6'
_chemical_formula_sum            'C6 H18 O6 P3 Ru S6'
_chemical_formula_weight         572.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.121(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1212(6)
_cell_length_b                   11.1919(8)
_cell_length_c                   12.9788(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2035.4(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.868
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2200873
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'
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
Ru1 1.0000 .33918(2) .2500 .02875(11) Uani d S 1 . . Ru
S1 .88251(5) .48400(6) .29564(5) .04069(18) Uani d . 1 . . S
S2 .90740(5) .35912(6) .08177(5) .03952(18) Uani d . 1 . . S
S3 .91187(5) .17707(6) .31317(6) .03933(17) Uani d . 1 . . S
P1 .82184(5) .46879(6) .14903(5) .03589(17) Uani d . 1 . . P
P2 1.0000 .06662(8) .2500 .0371(2) Uani d S 1 . . P
O1 .71434(13) .42760(19) .13718(16) .0480(5) Uani d . 1 . . O
O2 .80274(15) .59144(18) .09043(16) .0500(5) Uani d . 1 . . O
O3 .94879(15) -.02801(17) .17196(15) .0501(5) Uani d . 1 . . O
C1 .6878(2) .3112(3) .1728(3) .0594(8) Uani d . 1 . . C
H1A .6197 .3022 .1601 .089 Uiso calc R 1 . . H
H1B .7082 .3039 .2458 .089 Uiso calc R 1 . . H
H1C .7177 .2502 .1360 .089 Uiso calc R 1 . . H
C2 .8815(3) .6663(3) .0716(3) .0642(10) Uani d . 1 . . C
H2A .8577 .7366 .0346 .096 Uiso calc R 1 . . H
H2B .9226 .6233 .0311 .096 Uiso calc R 1 . . H
H2C .9167 .6891 .1367 .096 Uiso calc R 1 . . H
C3 .8843(3) .0123(3) .0831(3) .0639(9) Uani d . 1 . . C
H3A .8606 -.0554 .0424 .096 Uiso calc R 1 . . H
H3B .9178 .0645 .0414 .096 Uiso calc R 1 . . H
H3C .8319 .0546 .1066 .096 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
Ru1 .03156(17) .02694(17) .02841(17) .000 .00629(11) .000
S1 .0448(4) .0417(4) .0361(3) .0089(3) .0072(3) -.0068(3)
S2 .0440(4) .0433(4) .0306(3) .0094(3) .0021(3) -.0046(3)
S3 .0409(4) .0336(3) .0451(4) -.0052(3) .0122(3) .0024(3)
P1 .0356(4) .0333(4) .0388(4) .0056(3) .0047(3) .0019(3)
P2 .0446(5) .0266(5) .0385(5) .000 -.0012(4) .000
O1 .0355(10) .0462(11) .0614(13) .0017(9) .0017(9) .0045(10)
O2 .0525(12) .0405(11) .0573(12) .0099(9) .0083(10) .0122(9)
O3 .0640(13) .0313(10) .0501(12) -.0023(9) -.0131(10) -.0050(8)
C1 .0497(19) .0527(19) .076(2) -.0072(15) .0080(17) .0035(17)
C2 .080(3) .0450(19) .071(2) -.0013(16) .026(2) .0125(16)
C3 .077(2) .0508(19) .0560(19) -.0002(17) -.0232(17) -.0071(16)
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
Ru1 S1 . 2.4442(7) no
Ru1 S1 6_756 2.4442(7) no
Ru1 S2 . 2.4123(7) no
Ru1 S2 6_756 2.4123(7) no
Ru1 S3 . 2.4012(7) no
Ru1 S3 6_756 2.4012(7) no
S1 P1 . 1.9948(10) no
S2 P1 . 1.9974(9) no
S3 P2 . 2.0004(9) no
P1 O1 . 1.576(2) no
P1 O2 . 1.576(2) no
P2 O3 . 1.5777(19) no
P2 O3 6_756 1.5777(19) no
P2 S3 6_756 2.0004(9) no
O1 C1 . 1.447(4) no
O2 C2 . 1.437(4) no
O3 C3 . 1.450(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