#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061290.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_4061290
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            'C20 H33.5 F6 N1.5 P Ru S2'
_chemical_formula_weight         605.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3830(9)
_cell_length_b                   21.1216(11)
_cell_length_c                   12.5607(6)
_cell_measurement_temperature    223(2)
_cell_volume                     4773.4(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.684
_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/c'
_cod_original_formula_sum        'C20 H33.50 F6 N1.50 P Ru S2'
_cod_database_code               4061290
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.18137(2) 0.670746(19) 0.25430(3) 0.02182(13) Uani 1 1 d . A .
Ru2 Ru 0.22293(2) 0.331999(19) 0.23424(3) 0.02353(13) Uani 1 1 d . . .
S1 S 0.10596(10) 0.73361(7) 0.34615(13) 0.0414(4) Uani 1 1 d . A .
S2 S 0.27855(9) 0.73091(8) 0.35210(14) 0.0438(4) Uani 1 1 d . . .
S3 S 0.12974(10) 0.28142(7) 0.10097(12) 0.0413(4) Uani 1 1 d . . .
S4 S 0.30350(10) 0.26403(7) 0.16877(13) 0.0411(4) Uani 1 1 d . . .
N1 N 0.1676(3) 0.7494(2) 0.1445(4) 0.0393(14) Uani 1 1 d . . .
H1 H 0.174(4) 0.740(3) 0.088(5) 0.04(2) Uiso 1 1 d . . .
N2 N 0.2059(3) 0.2522(2) 0.3323(4) 0.0309(11) Uani 1 1 d . . .
H2 H 0.208(3) 0.266(3) 0.397(4) 0.027(15) Uiso 1 1 d . . .
C1 C 0.0852(4) 0.8001(3) 0.2545(5) 0.058(2) Uani 1 1 d . . .
H1A H 0.0339 0.8139 0.2513 0.070 Uiso 1 1 calc R A .
H1B H 0.1182 0.8355 0.2821 0.070 Uiso 1 1 calc R . .
C2 C 0.0947(5) 0.7830(3) 0.1446(5) 0.069(3) Uani 1 1 d . A .
H2A H 0.0924 0.8216 0.1006 0.082 Uiso 1 1 calc R . .
H2B H 0.0536 0.7556 0.1105 0.082 Uiso 1 1 calc R . .
C3 C 0.2344(6) 0.7902(4) 0.1569(6) 0.081(3) Uani 1 1 d . A .
H3A H 0.2204 0.8306 0.1202 0.098 Uiso 1 1 calc R . .
H3B H 0.2707 0.7698 0.1208 0.098 Uiso 1 1 calc R . .
C4 C 0.2698(5) 0.8025(4) 0.2725(6) 0.071(2) Uani 1 1 d . A .
H4A H 0.2398 0.8333 0.3032 0.085 Uiso 1 1 calc R . .
H4B H 0.3192 0.8210 0.2762 0.085 Uiso 1 1 calc R . .
C5 C 0.3647(5) 0.7048(4) 0.3068(8) 0.041(2) Uani 0.70 1 d PD A 1
H5A H 0.3573 0.7083 0.2275 0.049 Uiso 0.70 1 calc PR A 1
H5B H 0.4064 0.7322 0.3393 0.049 Uiso 0.70 1 calc PR A 1
C5A C 0.3574(11) 0.6881(9) 0.4022(15) 0.039(5) Uani 0.30 1 d PD A 2
H5A1 H 0.3984 0.7185 0.4202 0.047 Uiso 0.30 1 calc PR A 2
H5A2 H 0.3510 0.6694 0.4711 0.047 Uiso 0.30 1 calc PR A 2
C6 C 0.3824(3) 0.6380(3) 0.3403(7) 0.056(2) Uani 1 1 d D . .
H6A H 0.3717 0.6361 0.4143 0.068 Uiso 0.70 1 calc PR A 1
H6A H 0.3806 0.6635 0.2737 0.068 Uiso 0.30 1 d PR A 2
C7 C 0.4653(4) 0.6245(4) 0.3597(6) 0.058(2) Uani 1 1 d . A .
H7A H 0.4923 0.6587 0.4019 0.087 Uiso 1 1 calc R . .
H7B H 0.4805 0.6213 0.2904 0.087 Uiso 1 1 calc R . .
H7C H 0.4759 0.5850 0.3992 0.087 Uiso 1 1 calc R . .
C8 C 0.2545(3) 0.5880(2) 0.2536(4) 0.0259(12) Uani 1 1 d . . .
C9 C 0.2175(3) 0.6009(2) 0.1437(4) 0.0246(12) Uani 1 1 d . A .
C10 C 0.1381(3) 0.6049(2) 0.1191(4) 0.0238(12) Uani 1 1 d . . .
C11 C 0.0959(3) 0.5973(2) 0.2002(4) 0.0292(13) Uani 1 1 d . A .
C12 C 0.1334(3) 0.5836(2) 0.3102(4) 0.0299(13) Uani 1 1 d . . .
C13 C 0.2114(3) 0.5782(2) 0.3360(4) 0.0284(13) Uani 1 1 d . A .
C14 C 0.3389(3) 0.5826(3) 0.2829(5) 0.0410(15) Uani 1 1 d . A .
H14A H 0.3513 0.5451 0.3290 0.049 Uiso 1 1 calc R . .
H14B H 0.3566 0.5747 0.2156 0.049 Uiso 1 1 calc R . .
C15 C 0.2597(4) 0.6118(3) 0.0535(5) 0.0420(16) Uani 1 1 d . . .
H15A H 0.3125 0.6144 0.0843 0.063 Uiso 1 1 calc R A .
H15B H 0.2431 0.6511 0.0162 0.063 Uiso 1 1 calc R . .
H15C H 0.2503 0.5770 0.0022 0.063 Uiso 1 1 calc R . .
C16 C 0.0978(4) 0.6179(3) 0.0031(4) 0.0412(15) Uani 1 1 d . A .
H16A H 0.0886 0.5782 -0.0363 0.062 Uiso 1 1 calc R . .
H16B H 0.1281 0.6451 -0.0323 0.062 Uiso 1 1 calc R . .
H16C H 0.0508 0.6387 0.0039 0.062 Uiso 1 1 calc R . .
C17 C 0.0118(3) 0.6034(3) 0.1745(6) 0.0477(17) Uani 1 1 d . . .
H17A H -0.0031 0.6333 0.1154 0.072 Uiso 1 1 calc R A .
H17B H -0.0049 0.6184 0.2384 0.072 Uiso 1 1 calc R . .
H17C H -0.0102 0.5624 0.1532 0.072 Uiso 1 1 calc R . .
C18 C 0.0878(4) 0.5746(3) 0.3962(5) 0.0486(18) Uani 1 1 d . A .
H18A H 0.1206 0.5659 0.4656 0.073 Uiso 1 1 calc R . .
H18B H 0.0539 0.5394 0.3763 0.073 Uiso 1 1 calc R . .
H18C H 0.0597 0.6128 0.4021 0.073 Uiso 1 1 calc R . .
C19 C 0.2500(4) 0.5606(3) 0.4508(4) 0.0450(17) Uani 1 1 d . . .
H19A H 0.2513 0.5971 0.4980 0.068 Uiso 1 1 calc R A .
H19B H 0.3003 0.5468 0.4508 0.068 Uiso 1 1 calc R . .
H19C H 0.2229 0.5265 0.4770 0.068 Uiso 1 1 calc R . .
C20 C 0.1106(3) 0.2116(3) 0.1755(5) 0.0368(14) Uani 1 1 d . . .
H20A H 0.0577 0.2010 0.1545 0.044 Uiso 1 1 calc R . .
H20B H 0.1392 0.1757 0.1565 0.044 Uiso 1 1 calc R . .
C21 C 0.1307(3) 0.2227(3) 0.2962(5) 0.0367(14) Uani 1 1 d . . .
H21A H 0.0933 0.2504 0.3174 0.044 Uiso 1 1 calc R . .
H21B H 0.1296 0.1822 0.3339 0.044 Uiso 1 1 calc R . .
C22 C 0.2683(3) 0.2063(3) 0.3478(4) 0.0377(15) Uani 1 1 d . . .
H22A H 0.2526 0.1668 0.3772 0.045 Uiso 1 1 calc R . .
H22B H 0.3101 0.2234 0.4013 0.045 Uiso 1 1 calc R . .
C23 C 0.2938(4) 0.1922(3) 0.2439(5) 0.0415(15) Uani 1 1 d . . .
H23A H 0.2579 0.1641 0.1986 0.050 Uiso 1 1 calc R . .
H23B H 0.3418 0.1702 0.2610 0.050 Uiso 1 1 calc R . .
C24 C 0.4006(4) 0.2867(3) 0.2162(6) 0.056(2) Uani 1 1 d . . .
H24A H 0.4293 0.2474 0.2307 0.067 Uiso 1 1 calc R . .
H24B H 0.4166 0.3074 0.1550 0.067 Uiso 1 1 calc R . .
C25 C 0.4244(3) 0.3283(3) 0.3128(5) 0.0418(15) Uani 1 1 d . . .
H25 H 0.4081 0.3085 0.3754 0.050 Uiso 1 1 calc R . .
C26 C 0.5094(4) 0.3317(4) 0.3389(7) 0.060(2) Uani 1 1 d . . .
H26A H 0.5296 0.2902 0.3608 0.090 Uiso 1 1 calc R . .
H26B H 0.5256 0.3616 0.3977 0.090 Uiso 1 1 calc R . .
H26C H 0.5269 0.3455 0.2749 0.090 Uiso 1 1 calc R . .
C27 C 0.3102(3) 0.4040(2) 0.2844(4) 0.0274(12) Uani 1 1 d . . .
C28 C 0.2742(3) 0.3950(2) 0.3716(4) 0.0258(12) Uani 1 1 d . . .
C29 C 0.1948(3) 0.3989(2) 0.3533(4) 0.0293(13) Uani 1 1 d . . .
C30 C 0.1521(3) 0.4158(2) 0.2501(4) 0.0288(13) Uani 1 1 d . . .
C31 C 0.1896(3) 0.4253(2) 0.1610(4) 0.0282(13) Uani 1 1 d . . .
C32 C 0.2674(3) 0.4197(2) 0.1773(4) 0.0255(12) Uani 1 1 d . . .
C33 C 0.3936(3) 0.3966(3) 0.3003(5) 0.0379(14) Uani 1 1 d . . .
H33A H 0.4167 0.4206 0.3652 0.046 Uiso 1 1 calc R . .
H33B H 0.4095 0.4161 0.2380 0.046 Uiso 1 1 calc R . .
C34 C 0.3180(4) 0.3814(3) 0.4850(4) 0.0406(16) Uani 1 1 d . . .
H34A H 0.3705 0.3879 0.4871 0.061 Uiso 1 1 calc R . .
H34B H 0.3096 0.3380 0.5043 0.061 Uiso 1 1 calc R . .
H34C H 0.3018 0.4098 0.5363 0.061 Uiso 1 1 calc R . .
C35 C 0.1566(4) 0.3849(3) 0.4465(5) 0.0404(15) Uani 1 1 d . . .
H35A H 0.1506 0.4239 0.4845 0.061 Uiso 1 1 calc R . .
H35B H 0.1864 0.3554 0.4963 0.061 Uiso 1 1 calc R . .
H35C H 0.1081 0.3665 0.4183 0.061 Uiso 1 1 calc R . .
C36 C 0.0688(3) 0.4216(3) 0.2300(5) 0.0434(16) Uani 1 1 d . . .
H36A H 0.0522 0.4151 0.2977 0.065 Uiso 1 1 calc R . .
H36B H 0.0464 0.3900 0.1775 0.065 Uiso 1 1 calc R . .
H36C H 0.0542 0.4635 0.2020 0.065 Uiso 1 1 calc R . .
C37 C 0.1430(4) 0.4403(3) 0.0500(5) 0.0442(16) Uani 1 1 d . . .
H37A H 0.1532 0.4832 0.0298 0.066 Uiso 1 1 calc R . .
H37B H 0.0908 0.4363 0.0520 0.066 Uiso 1 1 calc R . .
H37C H 0.1553 0.4109 -0.0031 0.066 Uiso 1 1 calc R . .
C38 C 0.3051(4) 0.4307(3) 0.0825(5) 0.0412(16) Uani 1 1 d . . .
H38A H 0.2679 0.4332 0.0157 0.062 Uiso 1 1 calc R . .
H38B H 0.3388 0.3959 0.0777 0.062 Uiso 1 1 calc R . .
H38C H 0.3329 0.4700 0.0934 0.062 Uiso 1 1 calc R . .
P1 P 0.16580(10) 0.49685(7) 0.73514(12) 0.0346(4) Uani 1 1 d . . .
F1 F 0.1625(5) 0.5611(2) 0.6757(5) 0.159(4) Uani 1 1 d . . .
F2 F 0.2270(3) 0.5224(4) 0.8291(4) 0.134(3) Uani 1 1 d . . .
F3 F 0.1692(4) 0.4325(2) 0.7934(4) 0.116(2) Uani 1 1 d . . .
F4 F 0.1045(3) 0.4693(3) 0.6429(4) 0.107(2) Uani 1 1 d . . .
F5 F 0.1064(3) 0.5196(2) 0.8020(3) 0.0719(13) Uani 1 1 d . . .
F6 F 0.2263(2) 0.4725(2) 0.6704(3) 0.0723(13) Uani 1 1 d . . .
P2 P 0.51917(10) 0.35237(9) 0.97754(14) 0.0455(4) Uani 1 1 d . . .
F7 F 0.5504(2) 0.41593(19) 0.9382(3) 0.0621(11) Uani 1 1 d . . .
F8 F 0.4611(3) 0.3483(3) 0.8686(5) 0.130(3) Uani 1 1 d . . .
F9 F 0.4870(3) 0.2875(2) 1.0144(4) 0.0770(14) Uani 1 1 d . . .
F10 F 0.5784(3) 0.3550(3) 1.0856(4) 0.1060(19) Uani 1 1 d . . .
F11 F 0.4651(3) 0.3917(2) 1.0326(5) 0.113(2) Uani 1 1 d . . .
F12 F 0.5753(3) 0.3128(2) 0.9260(5) 0.0934(17) Uani 1 1 d . . .
N1S N 0.4153(6) 0.5156(5) 0.5974(10) 0.111(4) Uani 1 1 d . . .
C1S C 0.4111(6) 0.5089(4) 0.6837(12) 0.086(4) Uani 1 1 d . . .
C2S C 0.4036(6) 0.5013(5) 0.7960(10) 0.101(3) Uani 1 1 d . . .
H2S1 H 0.4429 0.5246 0.8434 0.152 Uiso 1 1 calc R . .
H2S2 H 0.4073 0.4568 0.8152 0.152 Uiso 1 1 calc R . .
H2S3 H 0.3557 0.5175 0.8043 0.152 Uiso 1 1 calc R . .
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 2.141(5) . ?
Ru1 C8 2.206(5) . ?
Ru1 C10 2.212(5) . ?
Ru1 C11 2.214(5) . ?
Ru1 C12 2.218(5) . ?
Ru1 C9 2.218(5) . ?
Ru1 C13 2.223(5) . ?
Ru1 S2 2.3270(16) . ?
Ru1 S1 2.3817(15) . ?
Ru2 N2 2.148(4) . ?
Ru2 C29 2.195(5) . ?
Ru2 C32 2.202(5) . ?
Ru2 C27 2.207(5) . ?
Ru2 C31 2.208(5) . ?
Ru2 C28 2.228(5) . ?
Ru2 C30 2.229(5) . ?
Ru2 S4 2.3303(16) . ?
Ru2 S3 2.3880(15) . ?
S1 C1 1.806(6) . ?
S2 C5A 1.72(2) . ?
S2 C4 1.802(8) . ?
S2 C5 1.873(8) . ?
S3 C20 1.819(6) . ?
S4 C23 1.814(6) . ?
S4 C24 1.826(7) . ?
N1 C3 1.481(9) . ?
N1 C2 1.516(9) . ?
N2 C22 1.483(7) . ?
N2 C21 1.498(7) . ?
C1 C2 1.472(9) . ?
C3 C4 1.488(10) . ?
C5 C6 1.489(10) . ?
C5A C6 1.443(15) . ?
C6 C14 1.513(9) . ?
C6 C7 1.519(9) . ?
C8 C9 1.435(7) . ?
C8 C13 1.441(7) . ?
C8 C14 1.523(8) . ?
C9 C10 1.430(7) . ?
C9 C15 1.516(7) . ?
C10 C11 1.411(7) . ?
C10 C16 1.518(7) . ?
C11 C12 1.442(8) . ?
C11 C17 1.517(8) . ?
C12 C13 1.410(8) . ?
C12 C18 1.508(7) . ?
C13 C19 1.517(7) . ?
C20 C21 1.504(8) . ?
C22 C23 1.505(8) . ?
C24 C25 1.490(9) . ?
C25 C26 1.531(9) . ?
C25 C33 1.546(8) . ?
C27 C28 1.405(7) . ?
C27 C32 1.451(7) . ?
C27 C33 1.513(8) . ?
C28 C29 1.433(8) . ?
C28 C34 1.512(7) . ?
C29 C30 1.415(8) . ?
C29 C35 1.512(7) . ?
C30 C31 1.443(7) . ?
C30 C36 1.506(8) . ?
C31 C32 1.408(8) . ?
C31 C37 1.512(7) . ?
C32 C38 1.514(7) . ?
P1 F3 1.539(5) . ?
P1 F1 1.544(5) . ?
P1 F2 1.551(5) . ?
P1 F4 1.554(5) . ?
P1 F5 1.583(4) . ?
P1 F6 1.592(4) . ?
P2 F8 1.556(5) . ?
P2 F10 1.557(5) . ?
P2 F11 1.561(5) . ?
P2 F12 1.567(5) . ?
P2 F7 1.579(4) . ?
P2 F9 1.598(5) . ?
N1S C1S 1.112(14) . ?
C1S C2S 1.453(15) . ?
