#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063097.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_4063097
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         'C22 H34 N2 Ru2 S2, 2(F6 P)'
_chemical_formula_sum            'C22 H34 F12 N2 P2 Ru2 S2'
_chemical_formula_weight         882.71
_chemical_name_common            '[CpRu(CH3CN)(mue-S-t-Bu)2(CH3CN)RuCp](PF6)2'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.059(3)
_cell_length_b                   11.458(2)
_cell_length_c                   17.789(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3312.3(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.770
_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_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4063097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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 0.069944(19) 0.37865(3) 0.307981(19) 0.04897(14) Uani 1 1 d . . .
C1 C 0.0623(5) 0.1918(5) 0.3361(4) 0.0885(16) Uani 1 1 d . . .
H1 H 0.0699 0.1265 0.3045 0.106 Uiso 1 1 calc R . .
C2 C 0.1230(4) 0.2417(5) 0.4033(4) 0.0794(14) Uani 1 1 d . . .
H2 H 0.1808 0.2172 0.4283 0.095 Uiso 1 1 calc R . .
C3 C 0.0910(5) 0.3289(5) 0.4343(3) 0.0886(18) Uani 1 1 d . . .
H3 H 0.1202 0.3739 0.4858 0.106 Uiso 1 1 calc R . .
C4 C 0.0035(5) 0.3294(6) 0.3801(5) 0.106(3) Uani 1 1 d . . .
H4 H -0.0388 0.3750 0.3874 0.127 Uiso 1 1 calc R . .
C5 C -0.0094(4) 0.2404(6) 0.3204(4) 0.0922(18) Uani 1 1 d . . .
H5 H -0.0629 0.2161 0.2767 0.111 Uiso 1 1 calc R . .
S1 S 0.18363(9) 0.5000 0.36677(10) 0.0570(4) Uani 1 2 d S . .
C6 C 0.2701(5) 0.5000 0.3354(6) 0.079(2) Uani 1 2 d S . .
C7 C 0.2450(8) 0.5000 0.2429(9) 0.188(7) Uani 1 2 d S . .
H7A H 0.2933 0.5000 0.2332 0.282 Uiso 1 2 calc SR . .
H7B H 0.2128 0.5684 0.2183 0.282 Uiso 0.50 1 calc PR . .
H7C H 0.2128 0.4316 0.2183 0.282 Uiso 0.50 1 calc PR . .
C8 C 0.3169(5) 0.3928(6) 0.3723(7) 0.153(4) Uani 1 1 d . . .
H8A H 0.3626 0.3871 0.3586 0.230 Uiso 1 1 calc R . .
H8B H 0.2817 0.3262 0.3504 0.230 Uiso 1 1 calc R . .
H8C H 0.3368 0.3953 0.4319 0.230 Uiso 1 1 calc R . .
S2 S -0.03896(9) 0.5000 0.23172(9) 0.0520(3) Uani 1 2 d S . .
C9 C -0.0950(4) 0.5000 0.1147(4) 0.0663(16) Uani 1 2 d S . .
C10 C -0.0427(5) 0.5000 0.0688(5) 0.102(3) Uani 1 2 d S . .
H10A H -0.0773 0.5000 0.0097 0.154 Uiso 1 2 calc SR . .
H10B H -0.0086 0.4316 0.0835 0.154 Uiso 0.50 1 calc PR . .
H10C H -0.0086 0.5684 0.0835 0.154 Uiso 0.50 1 calc PR . .
C11 C -0.1478(4) 0.3898(5) 0.0956(4) 0.102(2) Uani 1 1 d . . .
H11A H -0.1793 0.3821 0.0363 0.153 Uiso 1 1 calc R . .
H11B H -0.1845 0.3953 0.1216 0.153 Uiso 1 1 calc R . .
H11C H -0.1129 0.3229 0.1170 0.153 Uiso 1 1 calc R . .
N N 0.0928(2) 0.3246(4) 0.2095(2) 0.0670(10) Uani 1 1 d . . .
C12 C 0.1059(4) 0.2727(5) 0.1633(3) 0.0806(14) Uani 1 1 d . . .
C13 C 0.1246(5) 0.2048(7) 0.1039(4) 0.119(3) Uani 1 1 d . . .
H13A H 0.1747 0.2331 0.1039 0.178 Uiso 1 1 calc R . .
H13B H 0.0804 0.2126 0.0490 0.178 Uiso 1 1 calc R . .
H13C H 0.1311 0.1240 0.1200 0.178 Uiso 1 1 calc R . .
P1 P 0.26613(11) 0.0000 0.32754(11) 0.0626(4) Uani 1 2 d S . .
F1 F 0.1717(3) 0.0000 0.2680(4) 0.151(3) Uani 1 2 d S A .
F2 F 0.3619(3) 0.0000 0.3911(3) 0.0988(14) Uani 1 2 d S A .
F3 F 0.2557(4) 0.0942(7) 0.3848(5) 0.156(5) Uani 0.713(15) 1 d P A 1
F4 F 0.2878(5) 0.0953(6) 0.2763(5) 0.148(4) Uani 0.713(15) 1 d P A 1
F33 F 0.2413(10) 0.0000 0.4028(10) 0.076(5) Uiso 0.287(15) 2 d SP A 2
F34 F 0.2541(11) 0.1323(14) 0.3220(12) 0.116(7) Uiso 0.287(15) 1 d P A 2
F44 F 0.2798(11) 0.0000 0.2505(11) 0.090(6) Uiso 0.287(15) 2 d SP A 2
P2 P 0.40009(14) 0.5000 0.10789(12) 0.0805(6) Uani 1 2 d S . .
F5 F 0.3615(6) 0.5000 0.0131(4) 0.192(4) Uani 1 2 d S . .
F6 F 0.4360(6) 0.5000 0.2032(4) 0.202(5) Uani 1 2 d S . .
F7 F 0.3373(4) 0.4066(4) 0.1058(4) 0.177(2) Uani 1 1 d . . .
F8 F 0.4585(4) 0.3980(5) 0.1114(5) 0.202(3) Uani 1 1 d . . .
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 N 2.062(4) . ?
Ru C4 2.180(5) . ?
Ru C3 2.185(5) . ?
Ru C2 2.200(5) . ?
Ru C5 2.210(5) . ?
Ru C1 2.217(5) . ?
Ru S2 2.3052(12) . ?
Ru S1 2.3171(13) . ?
Ru Ru 2.7808(8) 6_565 ?
C1 C5 1.323(9) . ?
C1 C2 1.348(8) . ?
C1 H1 0.9800 . ?
C2 C3 1.383(8) . ?
C2 H2 0.9800 . ?
C3 C4 1.449(9) . ?
C3 H3 0.9800 . ?
C4 C5 1.417(9) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
S1 C6 1.873(7) . ?
S1 Ru 2.3171(12) 6_565 ?
C6 C8 1.473(8) 6_565 ?
C6 C8 1.473(8) . ?
C6 C7 1.504(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
S2 C9 1.876(6) . ?
S2 Ru 2.3052(12) 6_565 ?
C9 C10 1.494(10) . ?
C9 C11 1.528(7) . ?
C9 C11 1.528(7) 6_565 ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N C12 1.120(6) . ?
C12 C13 1.466(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
P1 F44 1.494(18) . ?
P1 F34 1.528(16) 6 ?
P1 F34 1.528(16) . ?
P1 F3 1.552(6) . ?
P1 F3 1.552(6) 6 ?
P1 F1 1.567(5) . ?
P1 F4 1.577(6) 6 ?
P1 F4 1.577(6) . ?
P1 F33 1.587(16) . ?
P1 F2 1.601(5) . ?
P2 F5 1.517(6) . ?
P2 F6 1.529(7) . ?
P2 F7 1.548(5) . ?
P2 F7 1.548(5) 6_565 ?
P2 F8 1.558(5) 6_565 ?
P2 F8 1.558(5) . ?
