#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:38:32 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178526 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063100.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_4063100
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         'C20 H18 N2 Ru2 S2, 2(F6 P)'
_chemical_formula_sum            'C20 H18 F12 N2 P2 Ru2 S2'
_chemical_formula_weight         842.56
_chemical_name_common            '[CpRu(mue3-pyS)2RuCp](PF6)2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.619(3)
_cell_length_b                   17.964(5)
_cell_length_c                   14.408(4)
_cell_measurement_temperature    297(2)
_cell_volume                     2700.3(13)
_diffrn_ambient_temperature      297(2)
_exptl_crystal_density_diffrn    2.073
_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/c'
_cod_database_code               4063100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.36804(3) 0.378353(16) 0.219170(19) 0.03827(9) Uani 1 1 d . . .
Ru2 Ru 0.22575(3) 0.509530(16) 0.189243(19) 0.03658(9) Uani 1 1 d . A .
S1 S 0.39561(9) 0.48603(6) 0.31102(7) 0.0469(2) Uani 1 1 d . A .
S2 S 0.16500(10) 0.39137(6) 0.12933(7) 0.0484(2) Uani 1 1 d . A .
C1 C 0.5183(5) 0.3838(3) 0.1321(4) 0.0619(12) Uani 1 1 d . A .
H1 H 0.5317 0.4256 0.0972 0.074 Uiso 1 1 calc R . .
C2 C 0.4351(5) 0.3245(3) 0.1008(3) 0.0592(11) Uani 1 1 d . A .
H2 H 0.3845 0.3199 0.0410 0.071 Uiso 1 1 calc R . .
C3 C 0.4414(5) 0.2731(2) 0.1757(3) 0.0570(10) Uani 1 1 d . A .
H3 H 0.3955 0.2289 0.1743 0.068 Uiso 1 1 calc R . .
C4 C 0.5300(4) 0.3010(3) 0.2530(3) 0.0597(11) Uani 1 1 d . A .
H4 H 0.5528 0.2784 0.3118 0.072 Uiso 1 1 calc R . .
C5 C 0.5779(4) 0.3686(3) 0.2259(4) 0.0653(13) Uani 1 1 d . A .
H5 H 0.6386 0.3983 0.2635 0.078 Uiso 1 1 calc R . .
C6 C 0.3194(5) 0.5880(4) 0.1069(6) 0.095(2) Uani 1 1 d . . .
H6 H 0.4015 0.5799 0.0951 0.113 Uiso 1 1 calc R A .
C7 C 0.2876(10) 0.6260(4) 0.1814(5) 0.107(3) Uani 1 1 d . A .
H7 H 0.3452 0.6496 0.2288 0.128 Uiso 1 1 calc R . .
C8 C 0.1624(10) 0.6237(3) 0.1755(6) 0.101(3) Uani 1 1 d . . .
H8 H 0.1190 0.6442 0.2197 0.121 Uiso 1 1 calc R A .
C9 C 0.1062(5) 0.5879(3) 0.0975(5) 0.0787(17) Uani 1 1 d . A .
H9 H 0.0186 0.5805 0.0777 0.094 Uiso 1 1 calc R . .
C10 C 0.2028(7) 0.5636(3) 0.0510(3) 0.0800(18) Uani 1 1 d . A .
H10 H 0.1926 0.5369 -0.0051 0.096 Uiso 1 1 calc R . .
N1 N 0.3036(4) 0.3655(2) 0.3477(3) 0.0471(9) Uani 0.857(4) 1 d P A 1
C11 C 0.3329(5) 0.4308(3) 0.3916(3) 0.0487(11) Uani 0.857(4) 1 d P A 1
C12 C 0.3168(7) 0.4461(4) 0.4821(4) 0.0642(16) Uani 0.857(4) 1 d P A 1
H12 H 0.3420 0.4911 0.5118 0.077 Uiso 0.857(4) 1 calc PR A 1
C13 C 0.2598(7) 0.3890(4) 0.5267(4) 0.081(2) Uani 0.857(4) 1 d P A 1
H13 H 0.2447 0.3965 0.5875 0.097 Uiso 0.857(4) 1 calc PR A 1
C14 C 0.2258(7) 0.3223(4) 0.4820(4) 0.0754(18) Uani 0.857(4) 1 d P A 1
H14 H 0.1863 0.2855 0.5118 0.090 Uiso 0.857(4) 1 calc PR A 1
C15 C 0.2510(6) 0.3104(3) 0.3917(4) 0.0613(14) Uani 0.857(4) 1 d P A 1
H15 H 0.2317 0.2648 0.3619 0.074 Uiso 0.857(4) 1 calc PR A 1
N2 N 0.0899(3) 0.4604(2) 0.2581(3) 0.0462(9) Uani 0.857(4) 1 d P A 1
C16 C 0.0631(4) 0.3956(3) 0.2127(4) 0.0491(11) Uani 0.857(4) 1 d P A 1
C17 C -0.0255(6) 0.3452(5) 0.2327(6) 0.077(2) Uani 0.857(4) 1 d P A 1
H17 H -0.0438 0.3015 0.1983 0.092 Uiso 0.857(4) 1 calc PR A 1
C18 C -0.0863(6) 0.3634(5) 0.3076(6) 0.087(2) Uani 0.857(4) 1 d P A 1
H18 H -0.1462 0.3310 0.3249 0.104 Uiso 0.857(4) 1 calc PR A 1
C19 C -0.0586(6) 0.4279(4) 0.3547(5) 0.078(2) Uani 0.857(4) 1 d P A 1
H19 H -0.0987 0.4388 0.4052 0.093 Uiso 0.857(4) 1 calc PR A 1
C20 C 0.0299(5) 0.4794(4) 0.3296(4) 0.0587(14) Uani 0.857(4) 1 d P A 1
H20 H 0.0463 0.5246 0.3610 0.070 Uiso 0.857(4) 1 calc PR A 1
N1' N 0.1706(16) 0.4893(10) 0.3276(10) 0.041(3) Uiso 0.143(4) 1 d PG A 2
C11' C 0.2851(13) 0.4691(12) 0.3857(13) 0.041(3) Uiso 0.143(4) 1 d PG A 2
C12' C 0.2859(18) 0.4470(16) 0.4782(13) 0.061(7) Uiso 0.143(4) 1 d PG A 2
H12' H 0.3626 0.4335 0.5171 0.073 Uiso 0.143(4) 1 calc PR A 2
C13' C 0.172(2) 0.4452(15) 0.5128(11) 0.068(5) Uiso 0.143(4) 1 d PG A 2
H13' H 0.1727 0.4305 0.5747 0.082 Uiso 0.143(4) 1 calc PR A 2
C14' C 0.0576(18) 0.4655(14) 0.4548(15) 0.068(5) Uiso 0.143(4) 1 d PG A 2
H14' H -0.0185 0.4643 0.4779 0.082 Uiso 0.143(4) 1 calc PR A 2
C15' C 0.0568(14) 0.4875(13) 0.3622(14) 0.061(7) Uiso 0.143(4) 1 d PG A 2
H15' H -0.0198 0.5011 0.3234 0.073 Uiso 0.143(4) 1 calc PR A 2
N2' N 0.2146(13) 0.3306(10) 0.2791(12) 0.041(3) Uiso 0.143(4) 1 d PG A 2
C16' C 0.1043(17) 0.3490(11) 0.2150(11) 0.041(3) Uiso 0.143(4) 1 d PG A 2
C17' C -0.0152(14) 0.3288(15) 0.2330(16) 0.061(7) Uiso 0.143(4) 1 d PG A 2
H17' H -0.0891 0.3411 0.1901 0.073 Uiso 0.143(4) 1 calc PR A 2
C18' C -0.0244(15) 0.2902(14) 0.3151(17) 0.068(5) Uiso 0.143(4) 1 d PG A 2
H18' H -0.1044 0.2767 0.3271 0.082 Uiso 0.143(4) 1 calc PR A 2
C19' C 0.086(2) 0.2718(13) 0.3792(13) 0.068(5) Uiso 0.143(4) 1 d PG A 2
H19' H 0.0797 0.2460 0.4341 0.082 Uiso 0.143(4) 1 calc PR A 2
C20' C 0.2054(16) 0.2920(12) 0.3612(12) 0.061(7) Uiso 0.143(4) 1 d PG A 2
H20' H 0.2792 0.2797 0.4041 0.073 Uiso 0.143(4) 1 calc PR A 2
P1 P 0.27166(11) 0.08716(7) 0.33196(8) 0.0541(3) Uani 1 1 d . . .
F1 F 0.3641(4) 0.1554(2) 0.3294(3) 0.1093(13) Uani 1 1 d . . .
F2 F 0.1792(4) 0.0190(2) 0.3386(3) 0.1011(12) Uani 1 1 d . . .
F3 F 0.1696(4) 0.1232(2) 0.2520(3) 0.1105(14) Uani 1 1 d . . .
F4 F 0.3739(3) 0.05142(19) 0.4145(2) 0.0873(9) Uani 1 1 d . . .
F5 F 0.3336(5) 0.0448(2) 0.2563(3) 0.1211(15) Uani 1 1 d . . .
F6 F 0.2089(3) 0.1300(2) 0.4085(2) 0.0859(10) Uani 1 1 d . . .
P2 P 0.27953(17) 0.68806(8) 0.46782(9) 0.0737(4) Uani 1 1 d . . .
F7 F 0.1743(7) 0.6357(4) 0.4198(4) 0.201(4) Uani 1 1 d . . .
F8 F 0.3940(6) 0.7390(3) 0.5175(3) 0.157(2) Uani 1 1 d . . .
F9 F 0.3792(6) 0.6455(3) 0.4197(4) 0.160(2) Uani 1 1 d . . .
F10 F 0.1919(8) 0.7331(3) 0.5185(5) 0.220(4) Uani 1 1 d . . .
F11 F 0.2596(5) 0.7417(3) 0.3818(3) 0.1263(15) Uani 1 1 d . . .
F12 F 0.3048(6) 0.6313(3) 0.5538(3) 0.140(2) 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 2.103(4) . ?
Ru1 N2' 2.159(14) . ?
Ru1 C3 2.181(4) . ?
Ru1 C2 2.192(4) . ?
Ru1 C4 2.194(4) . ?
Ru1 C1 2.208(4) . ?
Ru1 C5 2.219(5) . ?
Ru1 S2 2.3106(12) . ?
Ru1 S1 2.3311(11) . ?
Ru1 Ru2 2.7891(7) . ?
Ru2 N2 2.093(4) . ?
Ru2 C8 2.156(6) . ?
Ru2 C9 2.171(5) . ?
Ru2 C10 2.188(4) . ?
Ru2 C6 2.197(5) . ?
Ru2 C7 2.202(5) . ?
Ru2 N1' 2.211(14) . ?
Ru2 S1 2.3088(11) . ?
Ru2 S2 2.3366(12) . ?
S1 C11 1.750(5) . ?
S1 C11' 1.760(16) . ?
S2 C16' 1.678(15) . ?
S2 C16 1.762(5) . ?
C1 C2 1.404(7) . ?
C1 C5 1.409(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.414(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.409(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.367(10) . ?
C6 C10 1.415(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.317(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.335(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.395(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N1 C11 1.342(6) . ?
N1 C15 1.351(6) . ?
C11 C12 1.373(7) . ?
C12 C13 1.406(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(8) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
N2 C16 1.340(7) . ?
N2 C20 1.352(6) . ?
C16 C17 1.374(8) . ?
C17 C18 1.395(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.348(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.413(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N1' C11' 1.3900 . ?
N1' C15' 1.3900 . ?
C11' C12' 1.3900 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9300 . ?
C13' C14' 1.3900 . ?
C13' H13' 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9300 . ?
C15' H15' 0.9300 . ?
N2' C16' 1.3900 . ?
N2' C20' 1.3900 . ?
C16' C17' 1.3900 . ?
C17' C18' 1.3900 . ?
C17' H17' 0.9300 . ?
C18' C19' 1.3900 . ?
C18' H18' 0.9300 . ?
C19' C20' 1.3900 . ?
C19' H19' 0.9300 . ?
C20' H20' 0.9300 . ?
P1 F3 1.567(3) . ?
P1 F5 1.570(3) . ?
P1 F1 1.575(4) . ?
P1 F2 1.584(4) . ?
P1 F4 1.589(3) . ?
P1 F6 1.589(3) . ?
P2 F10 1.519(5) . ?
P2 F7 1.524(5) . ?
P2 F11 1.554(4) . ?
P2 F9 1.568(5) . ?
P2 F8 1.582(5) . ?
P2 F12 1.588(4) . ?
