#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061286.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_4061286
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_moiety         C22H37N1S2Ru1P1F6Br1
_chemical_formula_sum            'C25.67 H41.5 Br F6 N2.83 P Ru S2'
_chemical_formula_weight         779.85
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   16.7659(5)
_cell_length_b                   16.7659(5)
_cell_length_c                   45.705(3)
_cell_measurement_temperature    223(2)
_cell_volume                     11126.3(8)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.397
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_formula_sum        'C25.67 H41.50 Br F6 N2.83 P Ru S2'
_cod_database_code               4061286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.30779(9) 0.31590(9) 0.62899(4) 0.0368(5) Uani 1 1 d . . .
Br1 Br 0.90189(13) 0.31668(13) 0.59615(5) 0.0504(7) Uani 1 1 d . . .
S1 S 0.4217(3) 0.3916(4) 0.66464(12) 0.0486(13) Uani 1 1 d . . .
S2 S 0.3510(3) 0.4232(3) 0.59058(13) 0.0450(13) Uani 1 1 d . . .
N1 N 0.4092(10) 0.2894(11) 0.6084(4) 0.043(4) Uani 1 1 d . . .
C1 C 0.4934(15) 0.3433(16) 0.6560(6) 0.060(7) Uani 1 1 d . . .
H1A H 0.5543 0.3808 0.6649 0.072 Uiso 1 1 calc R . .
H1B H 0.4660 0.2808 0.6641 0.072 Uiso 1 1 calc R . .
C2 C 0.5028(15) 0.3404(15) 0.6232(6) 0.064(7) Uani 1 1 d . . .
H2A H 0.5380 0.3098 0.6186 0.077 Uiso 1 1 calc R . .
H2B H 0.5370 0.4035 0.6156 0.077 Uiso 1 1 calc R . .
C3 C 0.4352(15) 0.4062(14) 0.5707(5) 0.049(5) Uani 1 1 d . . .
H3A H 0.4302 0.4141 0.5496 0.059 Uiso 1 1 calc R . .
H3B H 0.4976 0.4512 0.5771 0.059 Uiso 1 1 calc R . .
C4 C 0.4148(17) 0.3075(13) 0.5772(5) 0.057(6) Uani 1 1 d . . .
H4A H 0.3565 0.2633 0.5680 0.069 Uiso 1 1 calc R . .
H4B H 0.4636 0.2988 0.5687 0.069 Uiso 1 1 calc R . .
C5 C 0.5039(13) 0.5173(13) 0.6608(5) 0.053(6) Uani 1 1 d . . .
H5A H 0.5412 0.5292 0.6431 0.064 Uiso 1 1 calc R . .
H5B H 0.4702 0.5509 0.6592 0.064 Uiso 1 1 calc R . .
C6 C 0.564(2) 0.5478(16) 0.6872(7) 0.076(8) Uani 1 1 d . . .
H6A H 0.5379 0.5474 0.7055 0.091 Uiso 1 1 calc R . .
C7 C 0.648(2) 0.574(2) 0.6859(8) 0.118(14) Uani 1 1 d . . .
H7A H 0.6753 0.5745 0.6678 0.141 Uiso 1 1 calc R . .
H7B H 0.6844 0.5926 0.7029 0.141 Uiso 1 1 calc R . .
C8 C 0.4206(14) 0.5471(12) 0.5973(5) 0.052(6) Uani 1 1 d . . .
H8A H 0.3921 0.5655 0.6126 0.063 Uiso 1 1 calc R . .
H8B H 0.4824 0.5628 0.6038 0.063 Uiso 1 1 calc R . .
C9 C 0.4261(16) 0.5948(14) 0.5703(6) 0.063(7) Uani 1 1 d . . .
H9A H 0.3718 0.5907 0.5629 0.075 Uiso 1 1 calc R . .
C10 C 0.503(2) 0.6434(15) 0.5557(7) 0.085(9) Uani 1 1 d . . .
H10A H 0.5579 0.6486 0.5626 0.102 Uiso 1 1 calc R . .
H10B H 0.5025 0.6731 0.5382 0.102 Uiso 1 1 calc R . .
C11 C 0.2161(11) 0.1710(13) 0.6433(5) 0.043(5) Uani 1 1 d U . .
C12 C 0.2214(14) 0.2262(13) 0.6673(5) 0.050(5) Uani 1 1 d U . .
C13 C 0.1973(14) 0.3006(13) 0.6606(5) 0.048(5) Uani 1 1 d U . .
C14 C 0.1706(12) 0.3089(13) 0.6323(5) 0.048(5) Uani 1 1 d U . .
C15 C 0.1645(12) 0.2496(12) 0.6089(5) 0.045(5) Uani 1 1 d U . .
C16 C 0.1884(11) 0.1795(12) 0.6147(5) 0.041(5) Uani 1 1 d U . .
C17 C 0.2340(15) 0.0908(13) 0.6485(5) 0.053(6) Uani 1 1 d . . .
H17A H 0.1774 0.0368 0.6547 0.080 Uiso 1 1 calc R . .
H17B H 0.2804 0.1078 0.6636 0.080 Uiso 1 1 calc R . .
H17C H 0.2555 0.0771 0.6306 0.080 Uiso 1 1 calc R . .
C18 C 0.2422(17) 0.2158(15) 0.6980(5) 0.063(7) Uani 1 1 d . . .
H18A H 0.1863 0.1701 0.7076 0.095 Uiso 1 1 calc R . .
H18B H 0.2663 0.2744 0.7080 0.095 Uiso 1 1 calc R . .
H18C H 0.2876 0.1961 0.6985 0.095 Uiso 1 1 calc R . .
C19 C 0.2068(17) 0.3641(16) 0.6854(6) 0.069(7) Uani 1 1 d . . .
H19A H 0.1481 0.3402 0.6953 0.103 Uiso 1 1 calc R . .
H19B H 0.2257 0.4249 0.6777 0.103 Uiso 1 1 calc R . .
H19C H 0.2528 0.3680 0.6991 0.103 Uiso 1 1 calc R . .
C20 C 0.1489(14) 0.3850(13) 0.6258(7) 0.073(8) Uani 1 1 d . . .
H20A H 0.0839 0.3622 0.6291 0.110 Uiso 1 1 calc R . .
H20B H 0.1642 0.4045 0.6056 0.110 Uiso 1 1 calc R . .
H20C H 0.1849 0.4369 0.6387 0.110 Uiso 1 1 calc R . .
C21 C 0.1262(14) 0.2573(16) 0.5795(7) 0.075(8) Uani 1 1 d . . .
H21A H 0.0599 0.2171 0.5794 0.113 Uiso 1 1 calc R . .
H21B H 0.1535 0.2394 0.5640 0.113 Uiso 1 1 calc R . .
H21C H 0.1407 0.3204 0.5765 0.113 Uiso 1 1 calc R . .
C22 C 0.1827(14) 0.1164(14) 0.5903(5) 0.057(6) Uani 1 1 d . . .
H22A H 0.1214 0.0628 0.5898 0.086 Uiso 1 1 calc R . .
H22B H 0.2276 0.0969 0.5936 0.086 Uiso 1 1 calc R . .
H22C H 0.1954 0.1488 0.5718 0.086 Uiso 1 1 calc R . .
P1 P 0.0000 0.0000 0.5000 0.073(5) Uani 1 6 d S . .
F1 F 0.0861(12) 0.0205(12) 0.4807(4) 0.104(6) Uani 1 1 d . . .
P2 P 0.2144(6) -0.0004(6) 0.7500 0.053(2) Uani 1 2 d S . .
F2 F 0.1505(16) 0.0448(17) 0.7500 0.082(6) Uani 1 2 d S . .
F3 F 0.283(2) -0.038(2) 0.7500 0.111(10) Uani 1 2 d S . .
F4 F 0.1239(19) -0.1002(14) 0.7500 0.104(9) Uani 1 2 d S . .
F5 F 0.2149(10) -0.0010(9) 0.7154(3) 0.070(4) Uani 1 1 d . . .
F6 F 0.3000(17) 0.0980(17) 0.7500 0.113(9) Uani 1 2 d S . .
P3 P 0.3333 0.6667 0.6681(2) 0.042(2) Uani 1 3 d S . .
F7 F 0.385(3) 0.638(2) 0.6874(9) 0.28(2) Uani 1 1 d . . .
F8 F 0.2950(17) 0.5781(12) 0.6503(7) 0.168(11) Uani 1 1 d . . .
N1S N 0.0000 0.0000 0.6447(9) 0.065(9) Uani 1 3 d SU . .
C1S C 0.0000 0.0000 0.6977(10) 0.061(11) Uani 1 3 d SU . .
H1S1 H -0.0630 -0.0302 0.7048 0.092 Uiso 0.33 1 calc PR . .
H1S2 H 0.0328 0.0630 0.7048 0.092 Uiso 0.33 1 calc PR . .
H1S3 H 0.0302 -0.0328 0.7048 0.092 Uiso 0.33 1 calc PR . .
C2S C 0.0000 0.0000 0.6685(9) 0.027(7) Uani 1 3 d SU . .
N2S N 0.388(4) 0.475(5) 0.7500 0.16(2) Uani 1 2 d S . .
C3S C 0.254(4) 0.503(3) 0.7500 0.112(18) Uani 1 2 d S . .
H3S1 H 0.2157 0.4746 0.7330 0.169 Uiso 0.50 1 calc PR . .
H3S2 H 0.2794 0.5688 0.7494 0.169 Uiso 1 2 calc SR . .
H3S3 H 0.2179 0.4779 0.7676 0.169 Uiso 0.50 1 calc PR . .
C4S C 0.331(4) 0.482(3) 0.7500 0.100(15) Uani 1 2 d S . .
N3S N 0.290(3) -0.027(5) 0.4873(11) 0.24(3) Uani 1 1 d . . .
C5S C 0.263(2) 0.053(4) 0.5247(8) 0.140(18) Uani 1 1 d . . .
H5SA H 0.3030 0.0705 0.5416 0.210 Uiso 1 1 calc R . .
H5SB H 0.1995 0.0129 0.5309 0.210 Uiso 1 1 calc R . .
H5SC H 0.2682 0.1074 0.5155 0.210 Uiso 1 1 calc R . .
C6S C 0.286(4) 0.008(3) 0.5057(10) 0.15(2) 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 2.174(15) . ?
Ru1 C11 2.227(19) . ?
Ru1 C14 2.249(17) . ?
Ru1 C16 2.255(18) . ?
Ru1 C13 2.26(2) . ?
Ru1 C15 2.275(18) . ?
Ru1 C12 2.29(2) . ?
Ru1 S1 2.343(6) . ?
Ru1 S2 2.353(5) . ?
S1 C1 1.80(2) . ?
S1 C5 1.862(19) . ?
S2 C3 1.82(2) . ?
S2 C8 1.829(19) . ?
N1 C4 1.45(3) . ?
N1 C2 1.52(3) . ?
C1 C2 1.51(3) . ?
C3 C4 1.54(3) . ?
C5 C6 1.49(3) . ?
C6 C7 1.26(4) . ?
C8 C9 1.45(3) . ?
C9 C10 1.31(4) . ?
C11 C12 1.41(3) . ?
C11 C16 1.42(3) . ?
C11 C17 1.54(3) . ?
C12 C18 1.48(3) . ?
C12 C13 1.52(3) . ?
C13 C14 1.40(3) . ?
C13 C19 1.51(3) . ?
C14 C15 1.43(3) . ?
C14 C20 1.52(3) . ?
C15 C16 1.44(3) . ?
C15 C21 1.52(3) . ?
C16 C22 1.51(3) . ?
P1 F1 1.576(17) 3 ?
P1 F1 1.576(17) 9_556 ?
P1 F1 1.576(17) 8_556 ?
P1 F1 1.576(17) . ?
P1 F1 1.576(17) 7_556 ?
P1 F1 1.576(17) 2 ?
P2 F6 1.55(2) . ?
P2 F3 1.57(2) . ?
P2 F5 1.581(14) 10_557 ?
P2 F5 1.581(14) . ?
P2 F2 1.59(2) . ?
P2 F4 1.60(2) . ?
P3 F7 1.47(2) 2_665 ?
P3 F7 1.47(3) 3_565 ?
P3 F7 1.47(2) . ?
P3 F8 1.53(2) 3_565 ?
P3 F8 1.53(2) . ?
P3 F8 1.53(2) 2_665 ?
N1S C2S 1.09(4) . ?
C1S C2S 1.34(5) . ?
N2S C4S 1.04(7) . ?
C3S C4S 1.48(7) . ?
N3S C6S 1.05(5) . ?
C5S C6S 1.33(5) . ?
