#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061624.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_4061624
loop_
_publ_author_name
'Seah Ling Kuan, Weng Kee Leong'
'Lai Yoong Goh, Richard D. Webster'
_publ_section_title
;
Redox Dependent Isomerization of Organometallic RuII/RuIII
Compounds Containing the Hydrotris(Methimazolyl)Borate Ligand.
An Electrochemical Square Scheme Mechanism.
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050432o
_journal_year                    2005
_chemical_formula_sum            'C22 H31 B F6 N6 P Ru S3'
_chemical_formula_weight         732.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                66.313(1)
_cell_angle_beta                 70.034(1)
_cell_angle_gamma                86.069(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2117(6)
_cell_length_b                   11.8399(7)
_cell_length_c                   14.4314(8)
_cell_measurement_temperature    223(2)
_cell_volume                     1497.02(15)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.625
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4061624
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ru1 Ru 0.57359(2) 0.67182(2) 0.171698(19) 0.02850(8) Uani 1 1 d . . .
S2 S 0.41277(8) 0.82982(7) 0.15853(6) 0.03510(17) Uani 1 1 d . . .
S3 S 0.43748(9) 0.54643(8) 0.35626(7) 0.04097(19) Uani 1 1 d . . .
S4 S 0.48588(8) 0.58825(8) 0.08219(7) 0.03933(18) Uani 1 1 d . . .
B6 B 0.1576(4) 0.5897(3) 0.2666(3) 0.0356(7) Uani 1 1 d . . .
H6 H 0.049(4) 0.559(3) 0.294(3) 0.033(9) Uiso 1 1 d . . .
C1 C 0.7430(3) 0.8050(3) 0.1412(4) 0.0485(9) Uani 1 1 d . . .
C2 C 0.7459(3) 0.6926(4) 0.2264(3) 0.0455(8) Uani 1 1 d . . .
C3 C 0.7730(3) 0.5981(3) 0.1843(3) 0.0420(8) Uani 1 1 d . . .
C4 C 0.7863(3) 0.6546(4) 0.0744(3) 0.0433(8) Uani 1 1 d . . .
C5 C 0.7656(3) 0.7824(3) 0.0479(3) 0.0469(8) Uani 1 1 d . . .
C6 C 0.7284(5) 0.9311(4) 0.1429(6) 0.093(2) Uani 1 1 d . . .
H6A H 0.6866 0.9231 0.2167 0.140 Uiso 1 1 calc R . .
H6B H 0.6692 0.9763 0.1022 0.140 Uiso 1 1 calc R . .
H6C H 0.8199 0.9757 0.1107 0.140 Uiso 1 1 calc R . .
C7 C 0.7334(5) 0.6773(7) 0.3368(4) 0.0885(19) Uani 1 1 d . . .
H7A H 0.8202 0.7084 0.3348 0.133 Uiso 1 1 calc R . .
H7B H 0.7142 0.5903 0.3848 0.133 Uiso 1 1 calc R . .
H7C H 0.6577 0.7233 0.3625 0.133 Uiso 1 1 calc R . .
C8 C 0.7963(5) 0.4671(4) 0.2433(5) 0.0773(16) Uani 1 1 d . . .
H8A H 0.7541 0.4137 0.2231 0.116 Uiso 1 1 calc R . .
H8B H 0.7541 0.4445 0.3202 0.116 Uiso 1 1 calc R . .
H8C H 0.8959 0.4577 0.2250 0.116 Uiso 1 1 calc R . .
C9 C 0.8284(4) 0.5943(5) -0.0040(4) 0.0728(14) Uani 1 1 d . . .
H9A H 0.9285 0.6092 -0.0416 0.109 Uiso 1 1 calc R . .
H9B H 0.7803 0.6289 -0.0557 0.109 Uiso 1 1 calc R . .
H9C H 0.8034 0.5060 0.0346 0.109 Uiso 1 1 calc R . .
C10 C 0.7770(5) 0.8790(6) -0.0623(4) 0.093(2) Uani 1 1 d . . .
H10A H 0.8695 0.9220 -0.0976 0.140 Uiso 1 1 calc R . .
H10B H 0.7074 0.9378 -0.0549 0.140 Uiso 1 1 calc R . .
H10C H 0.7613 0.8392 -0.1051 0.140 Uiso 1 1 calc R . .
N21 N 0.1717(3) 0.6841(2) 0.3120(2) 0.0355(5) Uani 1 1 d . . .
C22 C 0.2668(3) 0.7796(3) 0.2736(2) 0.0336(6) Uani 1 1 d . . .
N23 N 0.2299(3) 0.8352(3) 0.3433(2) 0.0434(6) Uani 1 1 d . . .
C24 C 0.1094(4) 0.7736(4) 0.4269(3) 0.0518(9) Uani 1 1 d . . .
H24 H 0.0614 0.7930 0.4863 0.062 Uiso 1 1 calc R . .
C25 C 0.0740(4) 0.6809(3) 0.4072(3) 0.0456(8) Uani 1 1 d . . .
H25 H -0.0041 0.6233 0.4507 0.055 Uiso 1 1 calc R . .
C26 C 0.3034(5) 0.9424(4) 0.3330(4) 0.0619(11) Uani 1 1 d . . .
H26A H 0.3889 0.9185 0.3486 0.093 Uiso 1 1 calc R . .
H26B H 0.2445 0.9753 0.3835 0.093 Uiso 1 1 calc R . .
H26C H 0.3261 1.0052 0.2602 0.093 Uiso 1 1 calc R . .
N31 N 0.2268(3) 0.4685(2) 0.3106(2) 0.0365(6) Uani 1 1 d . . .
C32 C 0.3338(3) 0.4445(3) 0.3480(2) 0.0370(7) Uani 1 1 d . . .
N33 N 0.3487(3) 0.3214(3) 0.3799(2) 0.0443(7) Uani 1 1 d . . .
C34 C 0.2501(4) 0.2685(3) 0.3607(3) 0.0526(9) Uani 1 1 d . . .
H34 H 0.2376 0.1845 0.3750 0.063 Uiso 1 1 calc R . .
C35 C 0.1754(4) 0.3587(3) 0.3180(3) 0.0470(8) Uani 1 1 d . . .
H35 H 0.1010 0.3493 0.2967 0.056 Uiso 1 1 calc R . .
C36 C 0.4538(5) 0.2551(4) 0.4235(3) 0.0597(11) Uani 1 1 d . . .
H36A H 0.5202 0.2283 0.3713 0.090 Uiso 1 1 calc R . .
H36B H 0.4090 0.1835 0.4894 0.090 Uiso 1 1 calc R . .
H36C H 0.5024 0.3093 0.4389 0.090 Uiso 1 1 calc R . .
N41 N 0.2091(3) 0.6466(2) 0.1417(2) 0.0355(5) Uani 1 1 d . . .
C42 C 0.3325(3) 0.6496(3) 0.0674(2) 0.0332(6) Uani 1 1 d . . .
N43 N 0.3212(3) 0.7128(2) -0.0308(2) 0.0394(6) Uani 1 1 d . . .
C44 C 0.1882(4) 0.7500(3) -0.0177(3) 0.0474(8) Uani 1 1 d . . .
H44 H 0.1524 0.7950 -0.0729 0.057 Uiso 1 1 calc R . .
C45 C 0.1196(4) 0.7107(3) 0.0875(3) 0.0439(8) Uani 1 1 d . . .
H45 H 0.0263 0.7239 0.1199 0.053 Uiso 1 1 calc R . .
C46 C 0.4346(5) 0.7433(4) -0.1337(3) 0.0595(10) Uani 1 1 d . . .
H46A H 0.5154 0.7806 -0.1325 0.089 Uiso 1 1 calc R . .
H46B H 0.4047 0.8011 -0.1913 0.089 Uiso 1 1 calc R . .
H46C H 0.4592 0.6685 -0.1457 0.089 Uiso 1 1 calc R . .
P5 P 0.86043(12) 0.08726(9) 0.33825(8) 0.0494(2) Uani 1 1 d . . .
F51 F 0.9254(4) -0.0010(4) 0.2819(3) 0.1171(13) Uani 1 1 d . A .
F54 F 0.7954(5) 0.1803(3) 0.3929(3) 0.1126(13) Uani 1 1 d . A .
F52 F 0.8171(7) -0.0215(4) 0.4479(3) 0.1276(17) Uani 0.767(4) 1 d PD A 1
F53 F 1.0044(5) 0.1073(6) 0.3443(6) 0.1352(18) Uani 0.767(4) 1 d PD A 1
F55 F 0.9019(7) 0.1985(4) 0.2230(3) 0.1276(17) Uani 0.767(4) 1 d PD A 1
F56 F 0.7164(5) 0.0699(6) 0.3245(6) 0.1352(18) Uani 0.767(4) 1 d PD A 1
F52 F 0.9211(19) 0.0223(15) 0.4411(11) 0.1276(17) Uani 0.233(4) 1 d PD A 2
F53 F 0.9812(16) 0.1799(17) 0.2861(14) 0.1352(18) Uani 0.233(4) 1 d PD A 2
F55 F 0.7869(19) 0.1581(15) 0.2620(11) 0.1276(17) Uani 0.233(4) 1 d PD A 2
F56 F 0.7269(16) 0.0042(16) 0.4158(14) 0.1352(18) Uani 0.233(4) 1 d PD A 2
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 C4 2.195(3) . ?
Ru1 C3 2.196(3) . ?
Ru1 C5 2.197(3) . ?
Ru1 C2 2.224(3) . ?
Ru1 C1 2.230(3) . ?
Ru1 S4 2.3213(8) . ?
Ru1 S2 2.3956(8) . ?
Ru1 S3 2.4100(8) . ?
S2 C22 1.724(3) . ?
S3 C32 1.722(3) . ?
S4 C42 1.724(3) . ?
B6 N21 1.541(4) . ?
B6 N31 1.548(4) . ?
B6 N41 1.550(5) . ?
C1 C2 1.410(6) . ?
C1 C5 1.417(6) . ?
C1 C6 1.499(5) . ?
C2 C3 1.445(5) . ?
C2 C7 1.490(6) . ?
C3 C4 1.412(5) . ?
C3 C8 1.488(5) . ?
C4 C5 1.424(5) . ?
C4 C9 1.499(5) . ?
C5 C10 1.510(6) . ?
N21 C22 1.344(4) . ?
N21 C25 1.383(4) . ?
C22 N23 1.351(4) . ?
N23 C24 1.380(5) . ?
N23 C26 1.450(5) . ?
C24 C25 1.339(5) . ?
N31 C32 1.343(4) . ?
N31 C35 1.385(4) . ?
C32 N33 1.356(4) . ?
N33 C34 1.378(5) . ?
N33 C36 1.453(5) . ?
C34 C35 1.334(6) . ?
N41 C42 1.339(4) . ?
N41 C45 1.393(4) . ?
C42 N43 1.353(4) . ?
N43 C44 1.372(5) . ?
N43 C46 1.459(5) . ?
C44 C45 1.328(5) . ?
P5 F53 1.476(15) . ?
P5 F55 1.487(14) . ?
P5 F52 1.523(4) . ?
P5 F56 1.528(15) . ?
P5 F53 1.542(4) . ?
P5 F51 1.554(3) . ?
P5 F55 1.586(4) . ?
P5 F54 1.586(3) . ?
P5 F56 1.588(4) . ?
P5 F52 1.680(14) . ?
