#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/31/4063104.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_4063104
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 H37 Ru2 S3 , F6 P'
_chemical_formula_sum            'C22 H37 F6 P Ru2 S3'
_chemical_formula_weight         744.81
_chemical_name_common            sym-[CpRu(mue-S-t-Bu)3RuCp]PF6
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.8373(11)
_cell_length_b                   9.8373(11)
_cell_length_c                   16.029(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1343.4(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.841
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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               4063104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.6667 0.3333 0.33229(2) 0.01936(14) Uani 1 3 d S . .
S S 0.55605(10) 0.44833(10) 0.2500 0.0204(2) Uani 1 2 d S . .
C1 C 0.5478(8) 0.3407(13) 0.44930(16) 0.0435(12) Uani 0.33 1 d PD . .
H1 H 0.4543 0.3466 0.4493 0.052 Uiso 0.33 1 calc PR . .
C2 C 0.5564(9) 0.2010(6) 0.44930(16) 0.0435(12) Uani 0.33 1 d PD . .
H2 H 0.4697 0.0969 0.4493 0.052 Uiso 0.33 1 calc PR . .
C3 C 0.7173(12) 0.2440(11) 0.44930(16) 0.0435(12) Uani 0.33 1 d PD . .
H3 H 0.7572 0.1737 0.4493 0.052 Uiso 0.33 1 calc PR . .
C4 C 0.8082(4) 0.4103(11) 0.44930(16) 0.0435(12) Uani 0.33 1 d PD . .
H4 H 0.9195 0.4710 0.4493 0.052 Uiso 0.33 1 calc PR . .
C5 C 0.7034(13) 0.4702(6) 0.44930(16) 0.0506(16) Uani 0.33 1 d PD . .
H5 H 0.7323 0.5779 0.4493 0.061 Uiso 0.33 1 calc PR . .
C6 C 0.3360(4) 0.3499(5) 0.2500 0.0294(9) Uani 1 2 d S . .
C7 C 0.2537(5) 0.1732(5) 0.2500 0.0389(11) Uani 1 2 d S . .
H7A H 0.1399 0.1306 0.2500 0.058 Uiso 1 2 calc SR . .
H7B H 0.2839 0.1370 0.2999 0.058 Uiso 0.50 1 calc PR . .
H7C H 0.2839 0.1370 0.2001 0.058 Uiso 0.50 1 calc PR . .
C8 C 0.2936(4) 0.4100(5) 0.3275(3) 0.0577(12) Uani 1 1 d . . .
H8A H 0.1793 0.3624 0.3310 0.086 Uiso 1 1 calc R . .
H8B H 0.3419 0.5244 0.3243 0.086 Uiso 1 1 calc R . .
H8C H 0.3322 0.3818 0.3772 0.086 Uiso 1 1 calc R . .
P P 0.0000 0.0000 0.5000 0.0298(4) Uani 1 6 d S . .
F1 F 0.107(4) 0.113(3) 0.570(2) 0.129(15) Uani 0.43(4) 1 d P . .
F2 F 0.1421(16) 0.1564(15) 0.5293(11) 0.117(5) Uani 0.51(3) 1 d P . .
F3 F 0.0000 0.0000 0.408(2) 0.16(4) Uani 0.23(7) 3 d SP . .
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 C5 2.230(3) . ?
Ru C1 2.231(3) . ?
Ru C4 2.230(3) . ?
Ru C2 2.231(3) . ?
Ru C3 2.231(3) . ?
Ru S 2.3313(8) 2_655 ?
Ru S 2.3313(8) 3_665 ?
Ru S 2.3313(8) . ?
Ru Ru 2.6382(9) 10_556 ?
S C6 1.878(4) . ?
S Ru 2.3313(8) 10_556 ?
C1 C2 1.419(4) . ?
C1 C5 1.420(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.507(5) . ?
C6 C8 1.521(4) . ?
C6 C8 1.521(4) 10_556 ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
P F3 1.48(3) 7_556 ?
P F3 1.48(3) . ?
P F2 1.547(10) . ?
P F2 1.547(10) 7_556 ?
P F2 1.547(10) 2 ?
P F2 1.547(10) 8_556 ?
P F2 1.547(10) 9_556 ?
P F2 1.547(10) 3 ?
P F1 1.558(11) . ?
P F1 1.558(11) 7_556 ?
P F1 1.558(11) 8_556 ?
P F1 1.558(11) 9_556 ?
