#------------------------------------------------------------------------------
#$Date: 2015-03-08 22:08:08 +0200 (Sun, 08 Mar 2015) $
#$Revision: 133680 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061283.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_4061283
loop_
_publ_author_name
'Shin, Richard Y. C.'
'Tan, Geok Kheng'
'Koh, Lip Lin'
'Goh, Lai Yoong'
_publ_section_title
;
Syntheses and Single Crystal X-Ray Diffraction Studies of Acyclic
and Macrocyclic Aza-dithiolate (NS₂) Complexes of (Arene)ruthenium(II).
Base-Promoted Formation of Tethered Arene and Thiolate-alkylation
Derivatives.
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6293
_journal_page_last               6298
_journal_paper_doi               10.1021/om049445c
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C22 H41 F12 N3 O4 P2 Ru S2'
_chemical_formula_weight         866.71
_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                108.2100(10)
_cell_angle_beta                 98.1320(10)
_cell_angle_gamma                93.9630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1429(5)
_cell_length_b                   10.6403(5)
_cell_length_c                   16.5359(8)
_cell_measurement_temperature    223(2)
_cell_volume                     1665.96(14)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.728
_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               4061283
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 0.761148(16) 0.706030(16) 0.265541(11) 0.02743(7) Uani 1 1 d . . .
S1 S 0.93264(6) 0.88467(6) 0.31598(4) 0.03586(14) Uani 1 1 d . . .
S2 S 0.66863(7) 0.73846(7) 0.13726(4) 0.03860(14) Uani 1 1 d . . .
N1 N 0.9053(2) 0.6102(2) 0.19018(14) 0.0350(4) Uani 1 1 d . . .
H1 H 0.903(3) 0.531(4) 0.188(2) 0.046(9) Uiso 1 1 d . . .
C1 C 1.0590(3) 0.8192(3) 0.2514(2) 0.0476(6) Uani 1 1 d . . .
H1A H 1.045(4) 0.846(3) 0.194(2) 0.053(9) Uiso 1 1 d . . .
H1B H 1.146(4) 0.856(4) 0.284(3) 0.063(11) Uiso 1 1 d . . .
C2 C 1.0453(3) 0.6709(3) 0.2319(2) 0.0449(6) Uani 1 1 d . . .
H2A H 1.065(3) 0.646(3) 0.285(2) 0.042(8) Uiso 1 1 d . . .
H2B H 1.103(4) 0.634(4) 0.195(3) 0.061(10) Uiso 1 1 d . . .
C3 C 0.8799(3) 0.6001(3) 0.09625(18) 0.0466(6) Uani 1 1 d . . .
H3A H 0.911(4) 0.522(4) 0.065(2) 0.058(10) Uiso 1 1 d . . .
H3B H 0.934(4) 0.685(4) 0.096(2) 0.053(9) Uiso 1 1 d . . .
C4 C 0.7339(4) 0.6003(3) 0.06453(18) 0.0489(7) Uani 1 1 d . . .
H4A H 0.679(4) 0.521(4) 0.065(2) 0.054(9) Uiso 1 1 d . . .
H4B H 0.720(4) 0.607(4) 0.008(3) 0.060(10) Uiso 1 1 d . . .
C5 C 0.7492(4) 0.8767(3) 0.11240(19) 0.0450(6) Uani 1 1 d . . .
H5A H 0.721(4) 0.856(4) 0.051(2) 0.053(9) Uiso 1 1 d . . .
H5B H 0.835(4) 0.875(4) 0.118(2) 0.051(10) Uiso 1 1 d . . .
C6 C 0.7121(4) 1.0091(3) 0.1648(2) 0.0518(7) Uani 1 1 d . . .
H6A H 0.617(4) 1.015(4) 0.156(3) 0.062(11) Uiso 1 1 d . . .
H6B H 0.758(4) 1.078(4) 0.141(3) 0.073(12) Uiso 1 1 d . . .
C7 C 0.7544(3) 1.0478(3) 0.2619(2) 0.0471(6) Uani 1 1 d . . .
H7A H 0.700(3) 0.993(3) 0.284(2) 0.045(8) Uiso 1 1 d . . .
H7B H 0.741(4) 1.135(4) 0.286(2) 0.053(9) Uiso 1 1 d . . .
C8 C 0.9005(3) 1.0388(3) 0.2923(2) 0.0486(7) Uani 1 1 d . . .
H8A H 0.953(4) 1.046(4) 0.250(2) 0.055(10) Uiso 1 1 d . . .
H8B H 0.943(5) 1.110(5) 0.343(3) 0.086(14) Uiso 1 1 d . . .
C9 C 0.7778(3) 0.6941(3) 0.40106(17) 0.0417(6) Uani 1 1 d . . .
C10 C 0.7684(3) 0.5656(3) 0.34171(18) 0.0394(5) Uani 1 1 d . . .
C11 C 0.6566(3) 0.5179(3) 0.27267(18) 0.0413(6) Uani 1 1 d . . .
C12 C 0.5587(3) 0.6007(3) 0.2627(2) 0.0448(6) Uani 1 1 d . . .
C13 C 0.5728(3) 0.7354(3) 0.3192(2) 0.0455(6) Uani 1 1 d . . .
C14 C 0.6809(3) 0.7814(3) 0.38851(18) 0.0434(6) Uani 1 1 d . . .
C15 C 0.8913(4) 0.7408(5) 0.4775(2) 0.0713(10) Uani 1 1 d . . .
H15A H 0.8834 0.8313 0.5121 0.107 Uiso 1 1 calc R . .
H15B H 0.9764 0.7382 0.4570 0.107 Uiso 1 1 calc R . .
H15C H 0.8868 0.6828 0.5123 0.107 Uiso 1 1 calc R . .
C16 C 0.8721(4) 0.4733(5) 0.3510(3) 0.0627(10) Uani 1 1 d . . .
H16A H 0.904(6) 0.417(6) 0.300(4) 0.12(2) Uiso 1 1 d . . .
H16B H 0.940(5) 0.525(5) 0.382(3) 0.088(17) Uiso 1 1 d . . .
H16C H 0.844(5) 0.417(5) 0.379(3) 0.088(15) Uiso 1 1 d . . .
C17 C 0.6420(6) 0.3756(4) 0.2120(3) 0.0726(12) Uani 1 1 d . . .
H17A H 0.729(7) 0.346(6) 0.211(4) 0.12(2) Uiso 1 1 d . . .
H17B H 0.604(6) 0.317(6) 0.232(4) 0.109(18) Uiso 1 1 d . . .
H17C H 0.629(7) 0.373(6) 0.161(5) 0.12(2) Uiso 1 1 d . . .
C18 C 0.4365(4) 0.5492(6) 0.1926(4) 0.0830(16) Uani 1 1 d . . .
H18A H 0.469(7) 0.462(8) 0.146(5) 0.15(3) Uiso 1 1 d . . .
H18B H 0.415(6) 0.611(6) 0.167(4) 0.12(2) Uiso 1 1 d . . .
H18C H 0.382(8) 0.516(7) 0.207(5) 0.14(3) Uiso 1 1 d . . .
C19 C 0.4683(4) 0.8262(6) 0.3072(4) 0.0799(15) Uani 1 1 d . . .
H19A H 0.502(7) 0.926(7) 0.327(5) 0.14(2) Uiso 1 1 d . . .
H19B H 0.397(6) 0.821(5) 0.331(4) 0.101(17) Uiso 1 1 d . . .
H19C H 0.439(6) 0.812(6) 0.249(4) 0.098(18) Uiso 1 1 d . . .
C20 C 0.6958(6) 0.9199(4) 0.4527(3) 0.0762(13) Uani 1 1 d . . .
H20A H 0.658(6) 0.979(6) 0.425(4) 0.107(18) Uiso 1 1 d . . .
H20B H 0.658(5) 0.917(5) 0.499(3) 0.089(15) Uiso 1 1 d . . .
H20C H 0.786(7) 0.955(6) 0.462(4) 0.12(2) Uiso 1 1 d . . .
P1 P 0.30462(7) 0.67725(7) 0.47895(5) 0.04424(16) Uani 1 1 d D . .
F1 F 0.3896(4) 0.6104(3) 0.4090(3) 0.1246(14) Uani 1 1 d D . .
F2 F 0.3577(3) 0.5891(3) 0.5342(2) 0.0973(9) Uani 1 1 d D . .
F3 F 0.2172(3) 0.7471(3) 0.54830(17) 0.0915(8) Uani 1 1 d D . .
F4 F 0.2461(3) 0.7662(3) 0.42429(17) 0.0881(8) Uani 1 1 d D . .
F5 F 0.1835(3) 0.5638(3) 0.4353(2) 0.0994(9) Uani 1 1 d D . .
F6 F 0.4240(3) 0.7915(2) 0.5239(2) 0.1046(10) Uani 1 1 d D . .
P2 P 0.07175(8) 0.26169(8) 0.12078(5) 0.04525(17) Uani 1 1 d D . .
F7 F 0.0444(5) 0.1703(6) 0.0244(3) 0.0898(19) Uani 0.70 1 d PD A 1
F8 F 0.1038(6) 0.3847(5) 0.0870(4) 0.0833(17) Uani 0.70 1 d PD A 1
F9 F 0.1013(7) 0.3667(7) 0.2144(3) 0.0974(17) Uani 0.70 1 d PD A 1
F10 F 0.0410(9) 0.1434(7) 0.1509(7) 0.137(4) Uani 0.70 1 d PD A 1
F7A F 0.0490(14) 0.2075(16) 0.0205(5) 0.142(9) Uani 0.30 1 d PD A 2
F8A F 0.1146(10) 0.4041(9) 0.1233(11) 0.133(9) Uani 0.30 1 d PD A 2
F9A F 0.0859(15) 0.3047(19) 0.2218(5) 0.174(13) Uani 0.30 1 d PD A 2
F10A F 0.0262(15) 0.1133(13) 0.1183(13) 0.133(9) Uani 0.30 1 d PD A 2
F11 F -0.0811(2) 0.2910(3) 0.11574(18) 0.0842(7) Uani 1 1 d D A .
F12 F 0.2241(2) 0.2373(3) 0.1246(2) 0.0926(8) Uani 1 1 d D A .
N1S N 0.6495(3) 0.8328(3) 0.69085(19) 0.0544(6) Uani 1 1 d . . .
O1S O 0.7279(4) 0.9114(3) 0.6780(3) 0.0941(10) Uani 1 1 d . . .
O2S O 0.5665(3) 0.8654(3) 0.7373(2) 0.0796(8) Uani 1 1 d . . .
C1S C 0.6524(5) 0.6901(4) 0.6475(3) 0.0653(10) Uani 1 1 d . . .
H1SA H 0.577(6) 0.649(6) 0.652(4) 0.11(2) Uiso 1 1 d . . .
H1SB H 0.638(5) 0.669(5) 0.589(4) 0.086(15) Uiso 1 1 d . . .
H1SC H 0.737(6) 0.673(5) 0.660(3) 0.097(17) Uiso 1 1 d . . .
N2S N 0.3030(5) 0.7973(4) 0.0465(2) 0.0854(12) Uani 1 1 d . . .
O3S O 0.2422(6) 0.7197(4) 0.0748(3) 0.1318(18) Uani 1 1 d . . .
O4S O 0.3832(5) 0.7667(6) 0.0029(3) 0.152(2) Uani 1 1 d . . .
C2S C 0.2683(6) 0.9334(5) 0.0700(4) 0.0817(13) Uani 1 1 d . . .
H2SA H 0.333(6) 0.995(7) 0.065(4) 0.12(2) Uiso 1 1 d . . .
H2SB H 0.264(7) 0.950(7) 0.133(5) 0.14(2) Uiso 1 1 d . . .
H2SC H 0.168(6) 0.938(6) 0.035(4) 0.111(18) Uiso 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 2.158(2) . ?
Ru1 C13 2.219(3) . ?
Ru1 C14 2.231(3) . ?
Ru1 C10 2.234(2) . ?
Ru1 C11 2.244(2) . ?
Ru1 C12 2.258(3) . ?
Ru1 C9 2.267(2) . ?
Ru1 S2 2.3320(6) . ?
Ru1 S1 2.3401(6) . ?
S1 C1 1.820(3) . ?
S1 C8 1.840(3) . ?
S2 C4 1.817(3) . ?
S2 C5 1.819(3) . ?
N1 C2 1.493(4) . ?
N1 C3 1.506(4) . ?
C1 C2 1.501(4) . ?
C3 C4 1.500(5) . ?
C5 C6 1.510(4) . ?
C6 C7 1.516(5) . ?
C7 C8 1.516(5) . ?
C9 C10 1.399(4) . ?
C9 C14 1.435(4) . ?
C9 C15 1.511(4) . ?
C10 C11 1.428(4) . ?
C10 C16 1.512(4) . ?
C11 C12 1.398(4) . ?
C11 C17 1.516(4) . ?
C12 C13 1.430(5) . ?
C12 C18 1.511(5) . ?
C13 C14 1.405(5) . ?
C13 C19 1.515(4) . ?
C14 C20 1.506(4) . ?
P1 F1 1.562(2) . ?
P1 F2 1.572(2) . ?
P1 F6 1.573(2) . ?
P1 F5 1.577(2) . ?
P1 F3 1.581(2) . ?
P1 F4 1.589(2) . ?
P2 F10 1.521(5) . ?
P2 F8A 1.533(8) . ?
P2 F7A 1.553(8) . ?
P2 F7 1.559(3) . ?
P2 F9A 1.571(9) . ?
P2 F9 1.574(5) . ?
P2 F12 1.580(2) . ?
P2 F11 1.598(2) . ?
P2 F10A 1.600(11) . ?
P2 F8 1.607(4) . ?
N1S O1S 1.201(4) . ?
N1S O2S 1.215(4) . ?
N1S C1S 1.467(4) . ?
N2S O4S 1.160(6) . ?
N2S O3S 1.239(6) . ?
N2S C2S 1.459(6) . ?
