#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202310.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_2202310
loop_
_publ_author_name
'Shiu, Kom-Bei'
'Liao, Fen-Ling'
'Wang, Sue-Lein'
_publ_section_title
;
syn-Tetracarbonyldi-\m-phenylthiolato-bis[(triphenylphosphine)ruthenium(I)]
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1187
_journal_page_last               m1188
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Ru2 (C6 H5 S)2 (C18 H15 P)2 (C O)4]'
_chemical_formula_moiety         'C52 H40 O4 P2 Ru2 S2'
_chemical_formula_sum            'C52 H40 O4 P2 Ru2 S2'
_chemical_formula_weight         1057.04
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2502(9)
_cell_length_b                   24.4253(13)
_cell_length_c                   11.3154(6)
_cell_measurement_temperature    294(2)
_cell_volume                     4767.6(4)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.473
_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               2202310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 -0.316846(15) 0.695121(12) 0.04656(2) 0.03455(9) Uani d . 1 . . Ru
S1 -0.35959(8) 0.7500 -0.12174(12) 0.0419(4) Uani d S 1 . . S
S2 -0.42677(7) 0.7500 0.10965(12) 0.0377(4) Uani d S 1 . . S
P1 -0.38476(5) 0.61117(4) 0.02761(8) 0.0384(3) Uani d . 1 . . P
O1 -0.24155(17) 0.67167(14) 0.2810(3) 0.0820(11) Uani d . 1 . . O
O2 -0.16459(14) 0.66757(13) -0.0676(3) 0.0739(10) Uani d . 1 . . O
C1 -0.2727(2) 0.68002(16) 0.1935(3) 0.0475(11) Uani d . 1 . . C
C2 -0.2230(2) 0.67722(15) -0.0243(3) 0.0450(11) Uani d . 1 . . C
C3 -0.2954(3) 0.7500 -0.2451(4) 0.0430(15) Uani d S 1 . . C
C4 -0.2732(2) 0.70168(18) -0.2973(3) 0.0612(12) Uani d . 1 . . C
C5 -0.2290(3) 0.7021(2) -0.3992(4) 0.0801(15) Uani d . 1 . . C
C6 -0.2065(4) 0.7500 -0.4504(6) 0.080(2) Uani d S 1 . . C
C7 -0.4544(3) 0.7500 0.2619(5) 0.0403(14) Uani d S 1 . . C
C8 -0.4027(3) 0.7500 0.3561(5) 0.0498(16) Uani d S 1 . . C
C9 -0.4320(4) 0.7500 0.4695(5) 0.0659(18) Uani d S 1 . . C
C10 -0.5098(4) 0.7500 0.4894(5) 0.076(2) Uani d S 1 . . C
C11 -0.5604(4) 0.7500 0.3974(6) 0.074(2) Uani d S 1 . . C
C12 -0.5334(3) 0.7500 0.2829(5) 0.0571(17) Uani d S 1 . . C
C13 -0.4585(2) 0.60147(15) 0.1424(3) 0.0430(10) Uani d . 1 . . C
C14 -0.4376(3) 0.60887(18) 0.2608(4) 0.0656(13) Uani d . 1 . . C
C15 -0.4929(3) 0.6045(2) 0.3487(4) 0.0858(17) Uani d . 1 . . C
C16 -0.5681(3) 0.5930(2) 0.3210(5) 0.0874(19) Uani d . 1 . . C
C17 -0.5897(3) 0.5850(2) 0.2069(5) 0.0775(16) Uani d . 1 . . C
C18 -0.5354(3) 0.58923(17) 0.1169(4) 0.0595(12) Uani d . 1 . . C
C19 -0.3264(2) 0.54890(14) 0.0354(3) 0.0419(9) Uani d . 1 . . C
C20 -0.3438(2) 0.50575(19) 0.1090(4) 0.0654(13) Uani d . 1 . . C
C21 -0.2969(3) 0.4599(2) 0.1132(4) 0.0880(17) Uani d . 1 . . C
C22 -0.2318(3) 0.4565(2) 0.0453(6) 0.0896(17) Uani d . 1 . . C
C23 -0.2146(3) 0.4978(2) -0.0309(5) 0.0876(17) Uani d . 1 . . C
C24 -0.2606(2) 0.54396(17) -0.0347(4) 0.0664(12) Uani d . 1 . . C
C25 -0.4398(2) 0.60354(16) -0.1095(3) 0.0393(10) Uani d . 1 . . C
C26 -0.4323(2) 0.56001(17) -0.1848(4) 0.0553(12) Uani d . 1 . . C
C27 -0.4758(3) 0.5573(2) -0.2881(4) 0.0734(15) Uani d . 1 . . C
C28 -0.5274(3) 0.5979(2) -0.3135(4) 0.0708(15) Uani d . 1 . . C
C29 -0.5352(2) 0.64217(19) -0.2398(4) 0.0604(13) Uani d . 1 . . C
C30 -0.4921(2) 0.64511(16) -0.1380(4) 0.0513(11) Uani d . 1 . . C
H4A -0.2893 0.6681 -0.2655 0.080 Uiso d . 1 . . H
H5A -0.2129 0.6714 -0.4315 0.080 Uiso d . 1 . . H
H6A -0.1781 0.7500 -0.5227 0.080 Uiso d S 1 . . H
H8A -0.3474 0.7500 0.3436 0.080 Uiso d S 1 . . H
H9A -0.3964 0.7500 0.5288 0.080 Uiso d S 1 . . H
H10A -0.5277 0.7500 0.5594 0.080 Uiso d S 1 . . H
H11A -0.6174 0.7500 0.4166 0.080 Uiso d S 1 . . H
H12A -0.5738 0.7500 0.2201 0.080 Uiso d S 1 . . H
H14A -0.3881 0.6174 0.2773 0.080 Uiso d . 1 . . H
H15A -0.4730 0.6042 0.4259 0.080 Uiso d . 1 . . H
H16A -0.6072 0.5883 0.3794 0.080 Uiso d . 1 . . H
H17A -0.6409 0.5809 0.1824 0.080 Uiso d . 1 . . H
H18A -0.5533 0.5849 0.0413 0.080 Uiso d . 1 . . H
H20A -0.3868 0.5087 0.1598 0.080 Uiso d . 1 . . H
H21A -0.3108 0.4332 0.1670 0.080 Uiso d . 1 . . H
H22A -0.2067 0.4259 0.0532 0.080 Uiso d . 1 . . H
H23A -0.1713 0.4963 -0.0756 0.080 Uiso d . 1 . . H
H24A -0.2504 0.5715 -0.0870 0.080 Uiso d . 1 . . H
H26A -0.3984 0.5332 -0.1712 0.080 Uiso d . 1 . . H
H27A -0.4688 0.5272 -0.3375 0.080 Uiso d . 1 . . H
H28A -0.5545 0.5927 -0.3802 0.080 Uiso d . 1 . . H
H29A -0.5717 0.6704 -0.2585 0.080 Uiso d . 1 . . H
H30A -0.4965 0.6742 -0.0802 0.080 Uiso d . 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 0.03451(14) 0.03508(16) 0.03406(15) 0.00207(18) 0.00108(16) 0.00056(18)
S1 0.0477(8) 0.0426(9) 0.0355(8) 0.000 -0.0027(7) 0.000
S2 0.0325(7) 0.0413(9) 0.0394(8) 0.000 0.0023(6) 0.000
P1 0.0410(5) 0.0355(6) 0.0388(6) 0.0024(5) 0.0003(5) 0.0022(5)
O1 0.075(2) 0.117(3) 0.054(2) 0.032(2) -0.0196(17) 0.000(2)
O2 0.0415(17) 0.104(3) 0.076(2) 0.0071(17) 0.0150(15) -0.0112(19)
C1 0.043(2) 0.053(3) 0.046(3) 0.009(2) 0.001(2) -0.006(2)
C2 0.042(2) 0.051(3) 0.042(3) 0.001(2) -0.007(2) 0.001(2)
C3 0.060(4) 0.036(4) 0.034(3) 0.000 0.001(3) 0.000
C4 0.092(3) 0.048(3) 0.044(3) 0.006(3) 0.007(2) 0.002(2)
C5 0.123(4) 0.070(4) 0.047(3) 0.028(4) 0.020(3) -0.006(3)
C6 0.102(6) 0.088(6) 0.050(4) 0.000 0.025(4) 0.000
C7 0.042(3) 0.033(3) 0.046(4) 0.000 0.008(3) 0.000
C8 0.039(3) 0.056(4) 0.054(4) 0.000 0.012(3) 0.000
C9 0.066(4) 0.083(5) 0.049(4) 0.000 0.001(4) 0.000
C10 0.089(5) 0.092(6) 0.047(4) 0.000 0.028(4) 0.000
C11 0.064(4) 0.086(6) 0.072(5) 0.000 0.037(4) 0.000
C12 0.038(3) 0.072(5) 0.062(4) 0.000 0.008(3) 0.000
C13 0.048(3) 0.033(3) 0.048(3) 0.003(2) 0.009(2) 0.001(2)
C14 0.080(3) 0.063(3) 0.054(3) -0.017(3) 0.014(3) 0.005(3)
C15 0.130(5) 0.074(4) 0.053(3) -0.028(4) 0.034(4) 0.000(3)
C16 0.100(4) 0.060(4) 0.102(5) -0.003(4) 0.066(4) 0.003(3)
C17 0.058(3) 0.079(4) 0.095(4) 0.004(3) 0.026(3) 0.008(3)
C18 0.059(3) 0.059(3) 0.061(3) 0.007(3) 0.015(2) 0.008(2)
C19 0.043(2) 0.037(2) 0.046(2) 0.003(2) -0.004(2) 0.002(2)
C20 0.075(3) 0.050(3) 0.071(3) 0.018(3) 0.010(2) 0.010(3)
C21 0.111(5) 0.062(4) 0.091(4) 0.026(4) 0.005(3) 0.024(3)
C22 0.079(4) 0.055(4) 0.135(5) 0.031(3) -0.015(4) 0.011(4)
C23 0.062(3) 0.058(3) 0.143(5) 0.013(3) 0.023(3) -0.006(4)
C24 0.061(3) 0.047(3) 0.091(3) 0.008(3) 0.014(3) 0.007(3)
C25 0.039(2) 0.038(3) 0.042(2) -0.004(2) 0.0001(19) 0.004(2)
C26 0.061(3) 0.053(3) 0.052(3) 0.012(3) -0.010(2) -0.006(2)
C27 0.081(3) 0.079(4) 0.060(3) 0.006(3) -0.013(3) -0.026(3)
C28 0.066(3) 0.098(4) 0.048(3) 0.002(3) -0.020(3) -0.005(3)
C29 0.057(3) 0.060(3) 0.065(3) 0.002(3) -0.022(3) 0.007(3)
C30 0.053(3) 0.047(3) 0.054(3) -0.003(2) -0.011(2) -0.001(2)
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 C2 . 1.858(4) yes
Ru1 C1 . 1.866(4) yes
Ru1 P1 . 2.3713(10) yes
Ru1 S2 . 2.4294(11) yes
Ru1 S1 . 2.4428(11) yes
Ru1 Ru1 7_575 2.6809(6) yes
S1 C3 . 1.782(5) yes
S1 Ru1 7_575 2.4428(11) ?
S2 C7 . 1.788(5) yes
S2 Ru1 7_575 2.4294(11) ?
P1 C19 . 1.826(4) ?
P1 C25 . 1.829(4) ?
P1 C13 . 1.834(4) ?
O1 C1 . 1.145(4) yes
O2 C2 . 1.145(4) yes
C3 C4 . 1.374(4) ?
C3 C4 7_575 1.374(4) ?
C4 C5 . 1.383(5) ?
C4 H4A . 0.9374 ?
C5 C6 . 1.363(5) ?
C5 H5A . 0.8782 ?
C6 C5 7_575 1.363(5) ?
C6 H6A . 0.9531 ?
C7 C12 . 1.382(6) ?
C7 C8 . 1.390(6) ?
C8 C9 . 1.380(7) ?
C8 H8A . 0.9639 ?
C9 C10 . 1.360(8) ?
C9 H9A . 0.9095 ?
C10 C11 . 1.360(8) ?
C10 H10A . 0.8505 ?
C11 C12 . 1.376(7) ?
C11 H11A . 1.0067 ?
C12 H12A . 0.9957 ?
C13 C18 . 1.389(5) ?
C13 C14 . 1.399(5) ?
C14 C15 . 1.382(5) ?
C14 H14A . 0.9000 ?
C15 C16 . 1.364(6) ?
C15 H15A . 0.9393 ?
C16 C17 . 1.358(6) ?
C16 H16A . 0.9501 ?
C17 C18 . 1.387(5) ?
C17 H17A . 0.9310 ?
C18 H18A . 0.9158 ?
C19 C20 . 1.376(5) ?
C19 C24 . 1.390(5) ?
C20 C21 . 1.383(6) ?
C20 H20A . 0.9414 ?
C21 C22 . 1.364(6) ?
C21 H21A . 0.9238 ?
C22 C23 . 1.360(6) ?
C22 H22A . 0.8666 ?
C23 C24 . 1.380(6) ?
C23 H23A . 0.9033 ?
C24 H24A . 0.9133 ?
C25 C26 . 1.368(5) ?
C25 C30 . 1.396(5) ?
C26 C27 . 1.390(5) ?
C26 H26A . 0.8911 ?
C27 C28 . 1.364(6) ?
C27 H27A . 0.9324 ?
C28 C29 . 1.371(6) ?
C28 H28A . 0.8977 ?
C29 C30 . 1.373(5) ?
C29 H29A . 0.9584 ?
C30 H30A . 0.9678 ?