#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063102.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_4063102
loop_
_publ_author_name
'Eva Becker'
'Kurt Mereiter'
'Roland Schmid'
'Karl Kirchner'
_publ_section_title
;
Facile S-S Bond Activation of Alkyl and Aryl Disulfides by
[RuCp(CH3CN)3]+  -  Formation of Dinuclear Ru(III)-Ru(III) Complexes
with Bridging Thiolate Ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498854
_journal_year                    2004
_chemical_formula_moiety         'C18 H28 Br2 Ru2 S2'
_chemical_formula_sum            'C18 H28 Br2 Ru2 S2'
_chemical_formula_weight         670.48
_chemical_name_common            '[CpRuBr(mue-S-t-Bu)2BrRuCp].solv'
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.422(2)
_cell_length_b                   13.240(2)
_cell_length_c                   13.444(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2923.1(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.524
_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               4063102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.189685(19) 0.32483(2) 0.20210(2) 0.01192(10) Uani 1 1 d . . .
Br Br 0.12866(3) 0.39797(3) 0.04245(3) 0.02100(12) Uani 1 1 d . . .
S S 0.18645(6) 0.17174(7) 0.12035(8) 0.01314(19) Uani 1 1 d . . .
C1 C 0.1896(3) 0.4561(4) 0.3103(4) 0.0267(10) Uani 1 1 d . . .
H1 H 0.2270 0.5157 0.3084 0.032 Uiso 1 1 calc R . .
C2 C 0.2043(3) 0.3637(4) 0.3605(3) 0.0254(10) Uani 1 1 d . . .
H2 H 0.2530 0.3480 0.4023 0.030 Uiso 1 1 calc R . .
C3 C 0.1342(3) 0.2997(4) 0.3483(3) 0.0223(9) Uani 1 1 d . . .
H3 H 0.1251 0.2328 0.3811 0.027 Uiso 1 1 calc R . .
C4 C 0.0772(3) 0.3530(3) 0.2876(3) 0.0182(8) Uani 1 1 d . . .
H4 H 0.0212 0.3297 0.2694 0.022 Uiso 1 1 calc R . .
C5 C 0.1120(3) 0.4497(3) 0.2649(4) 0.0229(9) Uani 1 1 d . . .
H5 H 0.0852 0.5044 0.2255 0.027 Uiso 1 1 calc R . .
C6 C 0.1101(3) 0.0739(3) 0.1534(3) 0.0187(8) Uani 1 1 d . . .
C7 C 0.0331(3) 0.1065(4) 0.0975(4) 0.0238(9) Uani 1 1 d . . .
H7A H -0.0109 0.0584 0.1110 0.036 Uiso 1 1 calc R . .
H7B H 0.0443 0.1081 0.0259 0.036 Uiso 1 1 calc R . .
H7C H 0.0167 0.1740 0.1198 0.036 Uiso 1 1 calc R . .
C9 C 0.0923(3) 0.0622(4) 0.2635(4) 0.0284(11) Uani 1 1 d . . .
H9A H 0.0514 0.0092 0.2731 0.043 Uiso 1 1 calc R . .
H9B H 0.0716 0.1262 0.2900 0.043 Uiso 1 1 calc R . .
H9C H 0.1424 0.0436 0.2986 0.043 Uiso 1 1 calc R . .
C8 C 0.1438(4) -0.0231(4) 0.1088(5) 0.0344(12) Uani 1 1 d . . .
H8A H 0.1065 -0.0791 0.1230 0.052 Uiso 1 1 calc R . .
H8B H 0.1972 -0.0376 0.1379 0.052 Uiso 1 1 calc R . .
H8C H 0.1494 -0.0151 0.0366 0.052 Uiso 1 1 calc R . .
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
Ru C3 2.192(4) . ?
Ru C4 2.208(4) . ?
Ru C2 2.203(5) . ?
Ru C5 2.253(4) . ?
Ru C1 2.266(4) . ?
Ru S 2.3063(10) . ?
Ru S 2.3124(10) 2 ?
Ru Br 2.5591(6) . ?
Ru Ru 2.8019(7) 2 ?
S C6 1.858(4) . ?
S Ru 2.3124(10) 2 ?
C1 C5 1.415(7) . ?
C1 C2 1.418(8) . ?
C1 H1 1.0000 . ?
C2 C3 1.439(7) . ?
C2 H2 1.0000 . ?
C3 C4 1.429(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.436(7) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C9 1.516(7) . ?
C6 C8 1.522(7) . ?
C6 C7 1.533(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
