#------------------------------------------------------------------------------
#$Date: 2015-03-08 22:08:08 +0200 (Sun, 08 Mar 2015) $
#$Revision: 133680 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061285.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_4061285
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            'C19 H32 F6 N P Ru S2'
_chemical_formula_weight         584.62
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0476(5)
_cell_length_b                   18.5151(9)
_cell_length_c                   24.9301(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4637.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.675
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4061285
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.33779(3) 0.796751(14) 0.624268(10) 0.01662(9) Uani 1 1 d . . .
S1 S 0.29087(10) 0.79520(6) 0.53066(4) 0.0311(2) Uani 1 1 d . . .
S2 S 0.50383(10) 0.70904(5) 0.62031(4) 0.0312(2) Uani 1 1 d . A .
N1 N 0.4919(3) 0.86753(16) 0.59624(12) 0.0230(6) Uani 1 1 d . . .
H1 H 0.514(3) 0.8938(19) 0.6200(13) 0.010(9) Uiso 1 1 d . . .
C1 C 0.3864(6) 0.8722(3) 0.50678(18) 0.0429(11) Uani 1 1 d . . .
H1A H 0.460(5) 0.858(2) 0.4866(18) 0.047(14) Uiso 1 1 d . . .
H1B H 0.333(5) 0.899(3) 0.482(2) 0.065(17) Uiso 1 1 d . . .
C2 C 0.4400(5) 0.9159(2) 0.55305(17) 0.0332(9) Uani 1 1 d . . .
H2A H 0.508(4) 0.946(2) 0.5404(16) 0.034(11) Uiso 1 1 d . . .
H2B H 0.376(5) 0.942(2) 0.5687(17) 0.038(12) Uiso 1 1 d . . .
C3 C 0.6142(4) 0.8300(3) 0.5785(2) 0.0398(11) Uani 1 1 d . . .
H3A H 0.679(4) 0.861(2) 0.5806(14) 0.018(10) Uiso 1 1 d . . .
H3B H 0.597(4) 0.812(2) 0.5407(17) 0.034(11) Uiso 1 1 d . . .
C4 C 0.6455(4) 0.7686(3) 0.6150(2) 0.0436(12) Uani 1 1 d . . .
H4A H 0.662(5) 0.784(3) 0.650(2) 0.047(14) Uiso 1 1 d . . .
H4B H 0.714(5) 0.744(3) 0.604(2) 0.048(14) Uiso 1 1 d . . .
C5 C 0.5173(5) 0.6604(2) 0.5572(2) 0.0394(11) Uani 1 1 d . . .
H5A H 0.500(4) 0.688(2) 0.5303(17) 0.030(12) Uiso 1 1 d . . .
H5B H 0.594(5) 0.643(3) 0.5567(18) 0.045(14) Uiso 1 1 d . . .
C6 C 0.4377(9) 0.5946(5) 0.5622(4) 0.0383(19) Uani 0.60 1 d P A 1
H6A H 0.4636 0.5589 0.5862 0.046 Uiso 0.60 1 calc PR A 1
C6A C 0.3880(19) 0.6166(7) 0.5419(6) 0.040(3) Uani 0.40 1 d P A 2
H6AA H 0.3077 0.6416 0.5410 0.048 Uiso 0.40 1 calc PR A 2
C7 C 0.3337(13) 0.5858(8) 0.5340(5) 0.064(3) Uani 0.60 1 d P A 1
H7A H 0.3073 0.6214 0.5099 0.077 Uiso 0.60 1 calc PR A 1
H7B H 0.2838 0.5438 0.5375 0.077 Uiso 0.60 1 calc PR A 1
C7A C 0.386(2) 0.5488(8) 0.5307(6) 0.060(4) Uani 0.40 1 d P A 2
H7AA H 0.4643 0.5221 0.5313 0.072 Uiso 0.40 1 calc PR A 2
H7AB H 0.3058 0.5264 0.5220 0.072 Uiso 0.40 1 calc PR A 2
C8 C 0.3111(4) 0.7683(2) 0.71122(14) 0.0249(8) Uani 1 1 d . . .
C9 C 0.3195(4) 0.8440(2) 0.70573(14) 0.0254(8) Uani 1 1 d . . .
C10 C 0.2269(4) 0.88140(19) 0.67147(14) 0.0252(8) Uani 1 1 d . . .
C11 C 0.1326(3) 0.8419(2) 0.64131(15) 0.0253(8) Uani 1 1 d . . .
C12 C 0.1333(3) 0.7643(2) 0.64285(15) 0.0244(8) Uani 1 1 d . . .
C13 C 0.2191(4) 0.72812(19) 0.67909(14) 0.0241(8) Uani 1 1 d . . .
C14 C 0.3985(6) 0.7287(3) 0.7506(2) 0.0450(12) Uani 1 1 d . . .
H14A H 0.451(7) 0.762(4) 0.767(3) 0.09(2) Uiso 1 1 d . . .
H14B H 0.343(6) 0.711(3) 0.779(3) 0.08(2) Uiso 1 1 d . . .
H14C H 0.433(6) 0.693(3) 0.736(2) 0.056(18) Uiso 1 1 d . . .
C15 C 0.4204(5) 0.8865(3) 0.73726(19) 0.0403(11) Uani 1 1 d . . .
H15A H 0.489(6) 0.862(3) 0.745(2) 0.064(18) Uiso 1 1 d . . .
H15B H 0.389(5) 0.896(3) 0.769(2) 0.066(17) Uiso 1 1 d . . .
H15C H 0.446(5) 0.932(3) 0.723(2) 0.068(17) Uiso 1 1 d . . .
C16 C 0.2281(7) 0.9630(2) 0.6702(2) 0.0450(12) Uani 1 1 d . . .
H16A H 0.308(6) 0.980(3) 0.664(2) 0.07(2) Uiso 1 1 d . . .
H16B H 0.185(7) 0.979(4) 0.642(3) 0.10(3) Uiso 1 1 d . . .
H16C H 0.193(6) 0.980(3) 0.701(3) 0.08(2) Uiso 1 1 d . . .
C17 C 0.0339(6) 0.8802(4) 0.6061(3) 0.0464(12) Uani 1 1 d . . .
H17A H 0.058(5) 0.883(3) 0.573(2) 0.059(17) Uiso 1 1 d . . .
H17B H 0.017(6) 0.923(4) 0.614(2) 0.09(2) Uiso 1 1 d . . .
H17C H -0.028(6) 0.857(4) 0.606(3) 0.08(2) Uiso 1 1 d . . .
C18 C 0.0400(5) 0.7221(3) 0.6076(2) 0.0386(11) Uani 1 1 d . . .
H18A H 0.018(4) 0.745(2) 0.5763(18) 0.038(13) Uiso 1 1 d . . .
H18B H -0.029(6) 0.712(3) 0.626(2) 0.054(16) Uiso 1 1 d . . .
H18C H 0.069(6) 0.682(3) 0.593(2) 0.068(18) Uiso 1 1 d . . .
C19 C 0.2128(6) 0.6470(2) 0.6849(2) 0.0400(11) Uani 1 1 d . . .
H19A H 0.180(6) 0.634(4) 0.714(3) 0.09(2) Uiso 1 1 d . . .
H19B H 0.292(7) 0.625(3) 0.686(2) 0.08(2) Uiso 1 1 d . . .
H19C H 0.162(6) 0.626(4) 0.661(3) 0.09(2) Uiso 1 1 d . . .
P1 P 0.79350(11) 0.52925(5) 0.65304(4) 0.0306(2) Uani 1 1 d . . .
F1 F 0.6454(3) 0.53051(16) 0.67368(15) 0.0759(11) Uani 1 1 d . . .
F2 F 0.7856(3) 0.61259(13) 0.63774(12) 0.0528(7) Uani 1 1 d . . .
F3 F 0.9430(3) 0.52628(14) 0.63213(12) 0.0537(7) Uani 1 1 d . . .
F4 F 0.8044(3) 0.44481(13) 0.66806(11) 0.0510(7) Uani 1 1 d . . .
F5 F 0.7444(3) 0.50685(16) 0.59482(12) 0.0634(8) Uani 1 1 d . . .
F6 F 0.8457(4) 0.54920(18) 0.71077(12) 0.0741(10) 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 2.145(3) . ?
Ru1 C12 2.190(4) . ?
Ru1 C13 2.215(3) . ?
Ru1 C9 2.219(3) . ?
Ru1 C8 2.247(3) . ?
Ru1 C10 2.255(3) . ?
Ru1 C11 2.265(3) . ?
Ru1 S2 2.3303(10) . ?
Ru1 S1 2.3809(9) . ?
S1 C1 1.819(5) . ?
S2 C4 1.805(5) . ?
S2 C5 1.818(5) . ?
N1 C3 1.479(5) . ?
N1 C2 1.494(5) . ?
C1 C2 1.508(6) . ?
C3 C4 1.490(7) . ?
C5 C6 1.461(9) . ?
C5 C6A 1.578(19) . ?
C6 C7 1.270(15) . ?
C6A C7A 1.286(19) . ?
C8 C9 1.411(5) . ?
C8 C13 1.432(5) . ?
C8 C14 1.507(6) . ?
C9 C10 1.440(5) . ?
C9 C15 1.505(6) . ?
C10 C11 1.413(5) . ?
C10 C16 1.512(5) . ?
C11 C12 1.438(5) . ?
C11 C17 1.502(6) . ?
C12 C13 1.417(5) . ?
C12 C18 1.503(6) . ?
C13 C19 1.511(5) . ?
P1 F1 1.575(3) . ?
P1 F6 1.576(3) . ?
P1 F5 1.588(3) . ?
P1 F3 1.591(3) . ?
P1 F2 1.592(3) . ?
P1 F4 1.611(3) . ?
