#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063098.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_4063098
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         'C26 H26 N2 Ru2 S2, 2(F6 P)'
_chemical_formula_sum            'C26 H26 F12 N2 P2 Ru2 S2'
_chemical_formula_weight         922.69
_chemical_name_common            '[CpRu(CH3CN)(mue-SPh)2(CH3CN)RuCp](PF6)2.solv'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8205(7)
_cell_length_b                   23.4042(12)
_cell_length_c                   12.9987(7)
_cell_measurement_temperature    173(2)
_cell_volume                     3703.3(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.655
_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      'P 21/n'
_cod_database_code               4063098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Ru1 Ru 0.347313(15) 0.543954(8) 0.175408(15) 0.02610(5) Uani 1 1 d . . .
Ru2 Ru 0.238011(14) 0.489031(8) 0.298373(14) 0.02361(5) Uani 1 1 d . . .
S1 S 0.16773(5) 0.51228(3) 0.11689(5) 0.02919(12) Uani 1 1 d . . .
S2 S 0.41007(4) 0.53014(2) 0.36083(4) 0.02495(11) Uani 1 1 d . . .
N1 N 0.29460(17) 0.62431(9) 0.19748(17) 0.0311(4) Uani 1 1 d . . .
N2 N 0.16650(16) 0.55955(9) 0.34058(16) 0.0283(4) Uani 1 1 d . . .
C1 C 0.4623(4) 0.57367(19) 0.0900(4) 0.0672(11) Uani 1 1 d . . .
H1 H 0.4791 0.6128 0.0839 0.081 Uiso 1 1 calc R . .
C2 C 0.5183(3) 0.53746(19) 0.1700(3) 0.0580(10) Uani 1 1 d . . .
H2 H 0.5812 0.5473 0.2288 0.070 Uiso 1 1 calc R . .
C3 C 0.4689(3) 0.48310(16) 0.1523(3) 0.0518(8) Uani 1 1 d . . .
H3 H 0.4918 0.4505 0.1972 0.062 Uiso 1 1 calc R . .
C4 C 0.3804(3) 0.48574(19) 0.0572(3) 0.0616(11) Uani 1 1 d . . .
H4 H 0.3325 0.4553 0.0246 0.074 Uiso 1 1 calc R . .
C5 C 0.3755(4) 0.5435(2) 0.0179(3) 0.0699(13) Uani 1 1 d . . .
H5 H 0.3230 0.5584 -0.0453 0.084 Uiso 1 1 calc R . .
C6 C 0.1604(2) 0.43104(11) 0.3893(2) 0.0375(6) Uani 1 1 d . . .
H6 H 0.1132 0.4436 0.4284 0.045 Uiso 1 1 calc R . .
C7 C 0.1270(2) 0.41451(11) 0.2797(3) 0.0381(6) Uani 1 1 d . . .
H7 H 0.0536 0.4140 0.2321 0.046 Uiso 1 1 calc R . .
C8 C 0.2229(2) 0.39853(11) 0.2523(2) 0.0359(5) Uani 1 1 d . . .
H8 H 0.2243 0.3857 0.1834 0.043 Uiso 1 1 calc R . .
C9 C 0.3152(2) 0.40510(10) 0.3458(2) 0.0328(5) Uani 1 1 d . . .
H9 H 0.3895 0.3974 0.3511 0.039 Uiso 1 1 calc R . .
C10 C 0.2762(2) 0.42569(11) 0.4315(2) 0.0347(5) Uani 1 1 d . . .
H10 H 0.3202 0.4342 0.5035 0.042 Uiso 1 1 calc R . .
C11 C 0.0687(2) 0.56865(11) 0.08330(19) 0.0302(5) Uani 1 1 d . . .
C12 C 0.0764(2) 0.60990(12) 0.0088(2) 0.0374(6) Uani 1 1 d . . .
H12 H 0.1360 0.6094 -0.0200 0.045 Uiso 1 1 calc R . .
C13 C -0.0042(3) 0.65184(13) -0.0230(2) 0.0447(7) Uani 1 1 d . . .
H13 H 0.0007 0.6803 -0.0734 0.054 Uiso 1 1 calc R . .
C14 C -0.0916(2) 0.65232(13) 0.0185(3) 0.0451(7) Uani 1 1 d . . .
H14 H -0.1454 0.6816 -0.0022 0.054 Uiso 1 1 calc R . .
C15 C -0.1003(2) 0.61041(14) 0.0896(2) 0.0420(6) Uani 1 1 d . . .
H15 H -0.1611 0.6105 0.1165 0.050 Uiso 1 1 calc R . .
C16 C -0.0209(2) 0.56783(12) 0.1224(2) 0.0346(5) Uani 1 1 d . . .
H16 H -0.0277 0.5387 0.1707 0.041 Uiso 1 1 calc R . .
C17 C 0.41766(18) 0.59386(10) 0.43892(18) 0.0261(4) Uani 1 1 d . . .
C18 C 0.3772(2) 0.59384(11) 0.5263(2) 0.0310(5) Uani 1 1 d . . .
H18 H 0.3402 0.5612 0.5413 0.037 Uiso 1 1 calc R . .
C19 C 0.3915(2) 0.64217(13) 0.5916(2) 0.0374(6) Uani 1 1 d . . .
H19 H 0.3640 0.6426 0.6514 0.045 Uiso 1 1 calc R . .
C20 C 0.4456(2) 0.68948(12) 0.5698(2) 0.0417(6) Uani 1 1 d . . .
H20 H 0.4536 0.7227 0.6137 0.050 Uiso 1 1 calc R . .
C21 C 0.4881(2) 0.68859(12) 0.4841(2) 0.0402(6) Uani 1 1 d . . .
H21 H 0.5267 0.7209 0.4704 0.048 Uiso 1 1 calc R . .
C22 C 0.4746(2) 0.64076(11) 0.4180(2) 0.0317(5) Uani 1 1 d . . .
H22 H 0.5038 0.6401 0.3593 0.038 Uiso 1 1 calc R . .
C23 C 0.2686(3) 0.66940(14) 0.2086(2) 0.0458(7) Uani 1 1 d . . .
C24 C 0.2345(5) 0.7271(2) 0.2257(5) 0.103(2) Uani 1 1 d . . .
H24A H 0.2421 0.7324 0.3025 0.154 Uiso 1 1 calc R . .
H24B H 0.1576 0.7328 0.1820 0.154 Uiso 1 1 calc R . .
H24C H 0.2808 0.7549 0.2039 0.154 Uiso 1 1 calc R . .
C25 C 0.1165(2) 0.59245(11) 0.3680(2) 0.0358(5) Uani 1 1 d . . .
C26 C 0.0481(4) 0.63429(16) 0.3995(4) 0.0685(12) Uani 1 1 d . . .
H26A H 0.0927 0.6554 0.4633 0.103 Uiso 1 1 calc R . .
H26B H -0.0118 0.6147 0.4169 0.103 Uiso 1 1 calc R . .
H26C H 0.0174 0.6610 0.3396 0.103 Uiso 1 1 calc R . .
P1 P 0.43594(7) 0.30483(3) 0.08208(7) 0.04011(16) Uani 1 1 d . . .
F1 F 0.3828(3) 0.33616(13) 0.1613(2) 0.0920(9) Uani 1 1 d . . .
F2 F 0.4871(2) 0.27037(14) 0.0058(2) 0.0890(9) Uani 1 1 d . . .
F3 F 0.5369(2) 0.34666(10) 0.1164(2) 0.0748(7) Uani 1 1 d . . .
F4 F 0.33358(19) 0.26204(11) 0.0482(2) 0.0761(7) Uani 1 1 d . . .
F5 F 0.3723(2) 0.34619(11) -0.0131(2) 0.0737(7) Uani 1 1 d . . .
F6 F 0.4990(2) 0.26267(9) 0.17902(19) 0.0666(6) Uani 1 1 d . . .
P2 P 0.17807(6) 0.52347(5) 0.69676(7) 0.0487(2) Uani 1 1 d . . .
F7 F 0.2317(3) 0.49384(17) 0.6170(3) 0.1190(14) Uani 1 1 d . . .
F8 F 0.1272(3) 0.55387(15) 0.7797(3) 0.0990(10) Uani 1 1 d . . .
F9 F 0.1333(3) 0.57294(18) 0.6115(3) 0.1232(14) Uani 1 1 d . . .
F10 F 0.2253(2) 0.47567(12) 0.7852(2) 0.0766(7) Uani 1 1 d . . .
F11 F 0.0658(2) 0.49075(17) 0.6508(3) 0.1049(11) Uani 1 1 d . . .
F12 F 0.28667(18) 0.55892(11) 0.74451(19) 0.0655(6) 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
Ru1 N1 2.049(2) . ?
Ru1 C5 2.187(3) . ?
Ru1 C4 2.192(3) . ?
Ru1 C3 2.200(3) . ?
Ru1 C1 2.217(3) . ?
Ru1 C2 2.221(3) . ?
Ru1 S1 2.3086(6) . ?
Ru1 S2 2.3118(6) . ?
Ru1 Ru2 2.7525(3) . ?
Ru2 N2 2.045(2) . ?
Ru2 C8 2.193(3) . ?
Ru2 C9 2.199(2) . ?
Ru2 C10 2.214(3) . ?
Ru2 C7 2.216(3) . ?
Ru2 C6 2.229(3) . ?
Ru2 S2 2.3080(6) . ?
Ru2 S1 2.3106(6) . ?
S1 C11 1.787(2) . ?
S2 C17 1.789(2) . ?
N1 C23 1.130(4) . ?
N2 C25 1.129(3) . ?
C1 C2 1.359(6) . ?
C1 C5 1.399(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.440(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.407(4) . ?
C6 C10 1.418(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.433(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.440(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 C16 1.395(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 C22 1.392(3) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.458(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.456(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 F3 1.571(2) . ?
P1 F2 1.572(2) . ?
P1 F5 1.581(2) . ?
P1 F1 1.582(2) . ?
P1 F4 1.599(2) . ?
P1 F6 1.605(2) . ?
P2 F12 1.572(2) . ?
P2 F11 1.574(3) . ?
P2 F7 1.574(3) . ?
P2 F9 1.580(3) . ?
P2 F10 1.582(3) . ?
P2 F8 1.592(3) . ?
