#------------------------------------------------------------------------------
#$Date: 2015-03-09 02:22:58 +0200 (Mon, 09 Mar 2015) $
#$Revision: 133689 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061363.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_4061363
loop_
_publ_author_name
'Shin, Richard Y. C.'
'Ng, Sin Yee'
'Tan, Geok Kheng'
'Koh, Lip Lin'
'Khoo, Soo Beng'
'Goh, Lai Yoong'
'Webster, Richard'
_publ_section_title
;
Syntheses and X-ray Crystal Structures of Di- and Tri-Nuclear
Trithiolate/thioether Bridged Complexes of Ruthenium .
Electrochemistry of Mixed Valence Triruthenium Complexes.
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              547
_journal_page_last               558
_journal_paper_doi               10.1021/om034189+
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C37 H58 Cl4 Ru3 S3'
_chemical_formula_weight         1044.02
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4849(11)
_cell_length_b                   16.5260(12)
_cell_length_c                   17.2483(13)
_cell_measurement_temperature    223(2)
_cell_volume                     4128.9(5)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.680
_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               4061363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, 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 0.50222(7) 0.28286(5) 0.5000 0.0167(2) Uani 1 2 d S . .
Ru2 Ru 0.27668(5) 0.16054(4) 0.38913(4) 0.0218(2) Uani 1 1 d . . .
S1 S 0.43538(15) 0.20349(12) 0.39959(12) 0.0201(5) Uani 1 1 d . . .
S2 S 0.6208(2) 0.18988(19) 0.5000 0.0216(7) Uani 1 2 d S . .
C1 C 0.5011(7) 0.1095(5) 0.4013(5) 0.026(2) Uani 1 1 d . . .
H1A H 0.4755 0.0737 0.4412 0.032 Uiso 1 1 calc R . .
H1B H 0.4946 0.0822 0.3511 0.032 Uiso 1 1 calc R . .
C2 C 0.6003(6) 0.1231(5) 0.4173(5) 0.023(2) Uani 1 1 d . . .
H2A H 0.6293 0.1467 0.3712 0.028 Uiso 1 1 calc R . .
H2B H 0.6300 0.0709 0.4273 0.028 Uiso 1 1 calc R . .
C3 C 0.5993(6) 0.3790(5) 0.5422(5) 0.024(2) Uani 1 1 d . . .
C4 C 0.5161(6) 0.3866(5) 0.5830(5) 0.024(2) Uani 1 1 d . . .
C5 C 0.4305(6) 0.3951(5) 0.5409(5) 0.025(2) Uani 1 1 d . . .
C6 C 0.6897(7) 0.3700(7) 0.5838(7) 0.039(3) Uani 1 1 d . . .
H6A H 0.6793 0.3722 0.6393 0.059 Uiso 1 1 calc R . .
H6B H 0.7308 0.4135 0.5686 0.059 Uiso 1 1 calc R . .
H6C H 0.7173 0.3184 0.5704 0.059 Uiso 1 1 calc R . .
C7 C 0.5149(8) 0.3852(6) 0.6702(5) 0.035(2) Uani 1 1 d . . .
H7A H 0.5068 0.3300 0.6881 0.053 Uiso 1 1 calc R . .
H7B H 0.4644 0.4184 0.6890 0.053 Uiso 1 1 calc R . .
H7C H 0.5729 0.4064 0.6898 0.053 Uiso 1 1 calc R . .
C8 C 0.3426(7) 0.4045(6) 0.5868(6) 0.035(2) Uani 1 1 d . . .
H8A H 0.2902 0.4048 0.5517 0.052 Uiso 1 1 calc R . .
H8B H 0.3443 0.4550 0.6154 0.052 Uiso 1 1 calc R . .
H8C H 0.3366 0.3597 0.6228 0.052 Uiso 1 1 calc R . .
C9 C 0.1876(7) 0.2125(6) 0.3063(5) 0.030(2) Uani 1 1 d . . .
C10 C 0.1443(7) 0.1423(6) 0.3381(5) 0.032(2) Uani 1 1 d . . .
C11 C 0.2004(8) 0.0763(6) 0.3213(6) 0.037(3) Uani 1 1 d . . .
C12 C 0.2784(7) 0.1032(7) 0.2795(6) 0.038(3) Uani 1 1 d . . .
C13 C 0.2690(8) 0.1893(7) 0.2691(5) 0.036(2) Uani 1 1 d . . .
C14 C 0.1454(10) 0.2967(7) 0.3062(8) 0.059(4) Uani 1 1 d . . .
H14A H 0.1898 0.3352 0.2859 0.089 Uiso 1 1 calc R . .
H14B H 0.1289 0.3117 0.3588 0.089 Uiso 1 1 calc R . .
H14C H 0.0905 0.2969 0.2740 0.089 Uiso 1 1 calc R . .
C15 C 0.0536(8) 0.1398(10) 0.3796(7) 0.064(4) Uani 1 1 d . . .
H15A H 0.0044 0.1311 0.3424 0.097 Uiso 1 1 calc R . .
H15B H 0.0437 0.1908 0.4062 0.097 Uiso 1 1 calc R . .
H15C H 0.0540 0.0960 0.4170 0.097 Uiso 1 1 calc R . .
C16 C 0.1793(11) -0.0111(7) 0.3420(8) 0.068(4) Uani 1 1 d . . .
H16A H 0.1519 -0.0134 0.3932 0.102 Uiso 1 1 calc R . .
H16B H 0.2361 -0.0423 0.3415 0.102 Uiso 1 1 calc R . .
H16C H 0.1366 -0.0334 0.3043 0.102 Uiso 1 1 calc R . .
C17 C 0.3504(10) 0.0502(9) 0.2428(8) 0.071(4) Uani 1 1 d . . .
H17A H 0.3669 0.0071 0.2783 0.107 Uiso 1 1 calc R . .
H17B H 0.4047 0.0822 0.2309 0.107 Uiso 1 1 calc R . .
H17C H 0.3260 0.0271 0.1953 0.107 Uiso 1 1 calc R . .
C18 C 0.3331(10) 0.2417(9) 0.2223(7) 0.065(4) Uani 1 1 d . . .
H18A H 0.3250 0.2302 0.1676 0.098 Uiso 1 1 calc R . .
H18B H 0.3965 0.2306 0.2371 0.098 Uiso 1 1 calc R . .
H18C H 0.3193 0.2983 0.2320 0.098 Uiso 1 1 calc R . .
Cl1 Cl 0.2291(2) 0.24675(19) 0.5000 0.0270(7) Uani 1 2 d S . .
Cl2 Cl 0.2979(2) 0.06439(17) 0.5000 0.0227(7) Uani 1 2 d S . .
C1S C 0.0414(13) 0.3801(12) 0.5000 0.082(7) Uani 1 2 d SD . .
H1S1 H 0.0882 0.3374 0.4965 0.098 Uiso 0.50 1 calc PR A .
H1S2 H 0.0499 0.4074 0.5499 0.098 Uiso 0.50 1 calc PR . .
Cl1S Cl 0.0622(17) 0.4494(8) 0.4270(10) 0.261(13) Uani 0.50 1 d PD A -1
Cl2S Cl -0.0652(7) 0.3353(9) 0.5000 0.218(6) Uani 1 2 d SD A .
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 C5 2.241(9) . ?
Ru1 C5 2.241(9) 6_556 ?
Ru1 C4 2.243(9) . ?
Ru1 C4 2.243(9) 6_556 ?
Ru1 C3 2.244(8) . ?
Ru1 C3 2.244(8) 6_556 ?
Ru1 S2 2.304(3) . ?
Ru1 S1 2.379(2) . ?
Ru1 S1 2.379(2) 6_556 ?
Ru2 C9 2.108(9) . ?
Ru2 C12 2.115(10) . ?
Ru2 C13 2.127(9) . ?
Ru2 C11 2.128(10) . ?
Ru2 C10 2.132(10) . ?
Ru2 S1 2.413(2) . ?
Ru2 Cl1 2.482(2) . ?
Ru2 Cl2 2.505(2) . ?
S1 C1 1.822(9) . ?
S2 C2 1.827(9) . ?
S2 C2 1.827(9) 6_556 ?
C1 C2 1.481(13) . ?
C3 C4 1.402(13) . ?
C3 C3 1.456(18) 6_556 ?
C3 C6 1.500(13) . ?
C4 C5 1.443(13) . ?
C4 C7 1.504(13) . ?
C5 C5 1.411(18) 6_556 ?
C5 C8 1.508(13) . ?
C9 C13 1.395(15) . ?
C9 C10 1.430(13) . ?
C9 C14 1.519(14) . ?
C10 C11 1.391(15) . ?
C10 C15 1.496(15) . ?
C11 C12 1.412(16) . ?
C11 C16 1.518(15) . ?
C12 C13 1.442(15) . ?
C12 C17 1.502(16) . ?
C13 C18 1.505(15) . ?
Cl1 Ru2 2.482(2) 6_556 ?
Cl2 Ru2 2.505(2) 6_556 ?
C1S Cl2S 1.713(16) . ?
C1S Cl1S 1.729(14) 6_556 ?
C1S Cl1S 1.729(14) . ?
