#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063099.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_4063099
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 Se2, 2(F6 P)'
_chemical_formula_sum            'C26 H26 F12 N2 P2 Ru2 Se2'
_chemical_formula_weight         1016.49
_chemical_name_common
'[CpRu(CH3CN)(mue-SePh)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                 107.436(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7952(8)
_cell_length_b                   23.9486(16)
_cell_length_c                   13.0281(9)
_cell_measurement_temperature    173(2)
_cell_volume                     3808.7(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.773
_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               4063099
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 0.34878(2) 0.540225(12) 0.17288(2) 0.02791(8) Uani 1 1 d . . .
Ru2 Ru 0.23781(2) 0.485981(11) 0.30167(2) 0.02598(8) Uani 1 1 d . . .
Se1 Se 0.16086(3) 0.508257(16) 0.11243(3) 0.03221(10) Uani 1 1 d . . .
Se2 Se 0.41860(3) 0.527151(14) 0.36566(3) 0.02646(9) Uani 1 1 d . . .
N1 N 0.2963(3) 0.61857(13) 0.1940(2) 0.0339(7) Uani 1 1 d . . .
N2 N 0.1699(2) 0.55611(13) 0.3430(2) 0.0304(6) Uani 1 1 d . . .
C1 C 0.4607(5) 0.5684(3) 0.0840(6) 0.0723(17) Uani 1 1 d . . .
H1 H 0.4797 0.6081 0.0738 0.087 Uiso 1 1 calc R . .
C2 C 0.5178(4) 0.5341(3) 0.1628(4) 0.0611(14) Uani 1 1 d . . .
H2 H 0.5854 0.5446 0.2215 0.073 Uiso 1 1 calc R . .
C3 C 0.4693(4) 0.4806(2) 0.1481(4) 0.0533(12) Uani 1 1 d . . .
H3 H 0.4975 0.4466 0.1924 0.064 Uiso 1 1 calc R . .
C4 C 0.3813(4) 0.4828(3) 0.0562(5) 0.0664(17) Uani 1 1 d . . .
H4 H 0.3342 0.4506 0.0214 0.080 Uiso 1 1 calc R . .
C5 C 0.3744(5) 0.5383(3) 0.0154(4) 0.074(2) Uani 1 1 d . . .
H5 H 0.3223 0.5520 -0.0535 0.089 Uiso 1 1 calc R . .
C6 C 0.1600(3) 0.43028(17) 0.3936(4) 0.0417(9) Uani 1 1 d . . .
H6 H 0.1104 0.4424 0.4360 0.050 Uiso 1 1 calc R . .
C7 C 0.1268(3) 0.41370(17) 0.2859(4) 0.0429(9) Uani 1 1 d . . .
H7 H 0.0494 0.4117 0.2382 0.051 Uiso 1 1 calc R . .
C8 C 0.2225(3) 0.39756(17) 0.2567(3) 0.0397(9) Uani 1 1 d . . .
H8 H 0.2235 0.3816 0.1861 0.048 Uiso 1 1 calc R . .
C9 C 0.3140(3) 0.40411(16) 0.3493(3) 0.0372(8) Uani 1 1 d . . .
H9 H 0.3915 0.3938 0.3557 0.045 Uiso 1 1 calc R . .
C10 C 0.2749(3) 0.42487(16) 0.4339(3) 0.0380(8) Uani 1 1 d . . .
H10 H 0.3205 0.4320 0.5097 0.046 Uiso 1 1 calc R . .
C11 C 0.0602(3) 0.57054(16) 0.0832(3) 0.0337(8) Uani 1 1 d . . .
C12 C 0.0682(3) 0.60952(19) 0.0071(3) 0.0443(9) Uani 1 1 d . . .
H12 H 0.1267 0.6076 -0.0236 0.053 Uiso 1 1 calc R . .
C13 C -0.0102(4) 0.6512(2) -0.0236(4) 0.0534(11) Uani 1 1 d . . .
H13 H -0.0054 0.6781 -0.0756 0.064 Uiso 1 1 calc R . .
C14 C -0.0949(4) 0.6538(2) 0.0211(4) 0.0571(13) Uani 1 1 d . . .
H14 H -0.1479 0.6827 0.0004 0.069 Uiso 1 1 calc R . .
C15 C -0.1034(4) 0.6147(2) 0.0957(4) 0.0512(11) Uani 1 1 d . . .
H15 H -0.1621 0.6166 0.1260 0.061 Uiso 1 1 calc R . .
C16 C -0.0257(3) 0.57219(18) 0.1267(3) 0.0404(9) Uani 1 1 d . . .
H16 H -0.0319 0.5447 0.1771 0.048 Uiso 1 1 calc R . .
C17 C 0.4199(3) 0.59602(15) 0.4437(3) 0.0300(7) Uani 1 1 d . . .
C18 C 0.3792(3) 0.59608(17) 0.5312(3) 0.0342(8) Uani 1 1 d . . .
H18 H 0.3445 0.5638 0.5482 0.041 Uiso 1 1 calc R . .
C19 C 0.3902(3) 0.64420(18) 0.5937(3) 0.0422(9) Uani 1 1 d . . .
H19 H 0.3631 0.6448 0.6541 0.051 Uiso 1 1 calc R . .
C20 C 0.4400(4) 0.69076(19) 0.5681(4) 0.0503(11) Uani 1 1 d . . .
H20 H 0.4463 0.7236 0.6103 0.060 Uiso 1 1 calc R . .
C21 C 0.4809(4) 0.69002(18) 0.4815(4) 0.0488(10) Uani 1 1 d . . .
H21 H 0.5159 0.7223 0.4648 0.059 Uiso 1 1 calc R . .
C22 C 0.4713(3) 0.64244(17) 0.4184(3) 0.0376(8) Uani 1 1 d . . .
H22 H 0.4996 0.6418 0.3589 0.045 Uiso 1 1 calc R . .
C23 C 0.2703(4) 0.6630(2) 0.2012(4) 0.0503(11) Uani 1 1 d . . .
C24 C 0.2364(7) 0.7220(3) 0.2080(7) 0.113(3) Uani 1 1 d . . .
H24A H 0.2462 0.7317 0.2834 0.169 Uiso 1 1 calc R . .
H24B H 0.1592 0.7264 0.1663 0.169 Uiso 1 1 calc R . .
H24C H 0.2816 0.7467 0.1788 0.169 Uiso 1 1 calc R . .
C25 C 0.1272(3) 0.59188(17) 0.3700(3) 0.0379(8) Uani 1 1 d . . .
C26 C 0.0729(5) 0.6392(2) 0.4021(5) 0.0709(16) Uani 1 1 d . . .
H26A H 0.1247 0.6585 0.4627 0.106 Uiso 1 1 calc R . .
H26B H 0.0102 0.6260 0.4239 0.106 Uiso 1 1 calc R . .
H26C H 0.0474 0.6651 0.3415 0.106 Uiso 1 1 calc R . .
P1 P 0.43699(10) 0.30473(5) 0.08498(10) 0.0461(3) Uani 1 1 d . . .
F1 F 0.3900(4) 0.33912(19) 0.1642(4) 0.1075(14) Uani 1 1 d . . .
F2 F 0.4827(3) 0.26827(19) 0.0076(3) 0.0998(13) Uani 1 1 d . . .
F3 F 0.5410(3) 0.34320(16) 0.1128(3) 0.0909(12) Uani 1 1 d . . .
F4 F 0.3316(3) 0.26550(15) 0.0560(4) 0.0909(12) Uani 1 1 d . . .
F5 F 0.3747(3) 0.34541(15) -0.0096(3) 0.0825(10) Uani 1 1 d . . .
F6 F 0.4979(3) 0.26374(13) 0.1808(2) 0.0702(8) Uani 1 1 d . . .
P2 P 0.17782(10) 0.52690(7) 0.69833(10) 0.0587(4) Uani 1 1 d . . .
F7 F 0.2254(5) 0.5002(3) 0.6127(4) 0.144(2) Uani 1 1 d . . .
F8 F 0.1308(4) 0.5541(2) 0.7866(4) 0.1150(16) Uani 1 1 d . . .
F9 F 0.1334(4) 0.5776(3) 0.6196(4) 0.135(2) Uani 1 1 d . . .
F10 F 0.2233(3) 0.47693(17) 0.7799(3) 0.0864(11) Uani 1 1 d . . .
F11 F 0.0638(3) 0.4972(2) 0.6532(4) 0.1106(16) Uani 1 1 d . . .
F12 F 0.2877(2) 0.55954(15) 0.7460(3) 0.0702(8) 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 2.039(3) . ?
Ru1 C5 2.173(4) . ?
Ru1 C4 2.180(4) . ?
Ru1 C3 2.195(4) . ?
Ru1 C1 2.200(5) . ?
Ru1 C2 2.210(4) . ?
Ru1 Se1 2.4193(5) . ?
Ru1 Se2 2.4206(4) . ?
Ru1 Ru2 2.8190(4) . ?
Ru2 N2 2.037(3) . ?
Ru2 C8 2.190(4) . ?
Ru2 C9 2.195(4) . ?
Ru2 C10 2.201(4) . ?
Ru2 C7 2.210(4) . ?
Ru2 C6 2.219(4) . ?
Ru2 Se2 2.4213(4) . ?
Ru2 Se1 2.4244(5) . ?
Se1 C11 1.933(4) . ?
Se2 C17 1.935(3) . ?
N1 C23 1.127(5) . ?
N2 C25 1.127(5) . ?
C1 C2 1.347(8) . ?
C1 C5 1.395(9) . ?
C1 H1 1.0000 . ?
C2 C3 1.411(8) . ?
C2 H2 1.0000 . ?
C3 C4 1.377(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.424(9) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.397(6) . ?
C6 C10 1.411(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.440(6) . ?
C7 H7 1.0000 . ?
C8 C9 1.416(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.428(6) . ?
C9 H9 1.0000 . ?
C10 H10 1.0000 . ?
C11 C16 1.379(6) . ?
C11 C12 1.389(6) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.380(5) . ?
C17 C18 1.388(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.488(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.455(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
P1 F3 1.569(3) . ?
P1 F2 1.574(4) . ?
P1 F1 1.574(4) . ?
P1 F5 1.585(3) . ?
P1 F4 1.593(3) . ?
P1 F6 1.596(3) . ?
P2 F7 1.559(4) . ?
P2 F12 1.565(3) . ?
P2 F11 1.570(4) . ?
P2 F9 1.581(5) . ?
P2 F8 1.589(4) . ?
P2 F10 1.590(4) . ?
