#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062025.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_4062025
loop_
_publ_author_name
'Chehata, Alexander'
'Oviedo, Alberto'
'Arévalo, Alma'
'Bernès, Sylvain'
'García, Juventino J.'
_publ_section_title
;
Reactivity of [Ru3(CO)12] with dibenzothiophene and methyl- benzo
 and dibenzothiophenes
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C17 H8 O8 Ru3'
_chemical_formula_weight         643.44
_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                102.708(9)
_cell_angle_beta                 90.403(11)
_cell_angle_gamma                117.640(9)
_cell_formula_units_Z            2
_cell_length_a                   8.2086(12)
_cell_length_b                   8.5820(10)
_cell_length_c                   15.9425(18)
_cell_measurement_temperature    293(2)
_cell_volume                     962.8(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.220
_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               4062025
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 0.70006(9) 1.09508(9) 0.37548(4) 0.03970(19) Uani 1 1 d . . .
Ru2 Ru 0.95588(9) 1.09717(8) 0.24589(4) 0.03621(18) Uani 1 1 d . . .
Ru3 Ru 0.63847(10) 0.83555(9) 0.13537(4) 0.0424(2) Uani 1 1 d . . .
C1 C 0.5668(11) 0.9941(12) 0.2311(6) 0.0431(18) Uani 1 1 d . . .
C2 C 0.4305(13) 0.9433(14) 0.2862(6) 0.054(2) Uani 1 1 d . . .
H2A H 0.3540 0.8133 0.2821 0.065 Uiso 1 1 calc R . .
C3 C 0.4179(15) 1.0689(18) 0.3570(7) 0.071(3) Uani 1 1 d . . .
H3A H 0.3304 1.0238 0.3983 0.085 Uiso 1 1 calc R . .
C4 C 0.5418(15) 1.2544(16) 0.3730(6) 0.060(3) Uani 1 1 d . . .
H4A H 0.5435 1.3388 0.4261 0.072 Uiso 1 1 calc R . .
C5 C 0.6827(13) 1.3136(12) 0.3196(6) 0.048(2) Uani 1 1 d . . .
H5A H 0.7839 1.4389 0.3370 0.057 Uiso 1 1 calc R . .
C6 C 0.6942(11) 1.1888(11) 0.2469(5) 0.0396(17) Uani 1 1 d . . .
C7 C 0.8291(13) 1.2399(11) 0.1856(5) 0.0438(19) Uani 1 1 d . . .
C8 C 0.8149(13) 1.0921(12) 0.1228(5) 0.050(2) Uani 1 1 d . . .
H8A H 0.8797 1.1095 0.0715 0.059 Uiso 1 1 calc R . .
C9 C 0.9425(16) 1.4376(12) 0.1833(7) 0.063(3) Uani 1 1 d . . .
H9A H 0.8662 1.4732 0.1551 0.094 Uiso 1 1 calc R . .
H9B H 1.0458 1.4518 0.1518 0.094 Uiso 1 1 calc R . .
H9C H 0.9872 1.5126 0.2414 0.094 Uiso 1 1 calc R . .
C10 C 0.6796(14) 0.8972(14) 0.4127(6) 0.055(2) Uani 1 1 d . . .
O10 O 0.6618(13) 0.7730(11) 0.4378(6) 0.081(2) Uani 1 1 d . . .
C11 C 0.8793(16) 1.2422(14) 0.4724(6) 0.059(3) Uani 1 1 d . . .
O11 O 0.9798(14) 1.3264(12) 0.5320(5) 0.095(3) Uani 1 1 d . . .
C12 C 1.1373(13) 1.3091(13) 0.3305(7) 0.054(2) Uani 1 1 d . . .
O12 O 1.2443(11) 1.4379(11) 0.3776(6) 0.089(3) Uani 1 1 d . . .
C13 C 1.1330(14) 1.0907(14) 0.1718(7) 0.055(2) Uani 1 1 d . . .
O13 O 1.2380(13) 1.0831(13) 0.1301(6) 0.089(3) Uani 1 1 d . . .
C14 C 0.9488(13) 0.9038(13) 0.2909(6) 0.051(2) Uani 1 1 d . . .
O14 O 0.9532(11) 0.7962(10) 0.3174(5) 0.068(2) Uani 1 1 d . . .
C15 C 0.5318(13) 0.6273(12) 0.1861(6) 0.054(2) Uani 1 1 d . . .
O15 O 0.4764(14) 0.5127(12) 0.2191(7) 0.099(3) Uani 1 1 d . . .
C16 C 0.7557(18) 0.7329(13) 0.0518(7) 0.068(3) Uani 1 1 d . . .
O16 O 0.8292(16) 0.6767(12) 0.0027(6) 0.104(4) Uani 1 1 d . . .
C17 C 0.4289(18) 0.7753(14) 0.0578(7) 0.075(3) Uani 1 1 d . . .
O17 O 0.3068(19) 0.7437(15) 0.0134(8) 0.141(5) 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 C10 1.857(10) . ?
Ru1 C11 1.880(10) . ?
Ru1 C3 2.232(11) . ?
Ru1 C2 2.255(9) . ?
Ru1 C4 2.287(10) . ?
Ru1 C5 2.305(9) . ?
Ru1 C1 2.335(8) . ?
Ru1 C6 2.369(8) . ?
Ru1 Ru2 2.9531(10) . ?
Ru2 C13 1.893(9) . ?
Ru2 C14 1.926(10) . ?
Ru2 C12 1.930(10) . ?
Ru2 C8 2.254(9) . ?
Ru2 C7 2.279(9) . ?
Ru2 Ru3 2.7751(11) . ?
Ru3 C17 1.902(12) . ?
Ru3 C16 1.941(12) . ?
Ru3 C15 1.951(9) . ?
Ru3 C8 2.056(9) . ?
Ru3 C1 2.090(9) . ?
C1 C2 1.393(13) . ?
C1 C6 1.463(12) . ?
C2 C3 1.420(14) . ?
C3 C4 1.397(16) . ?
C4 C5 1.407(14) . ?
C5 C6 1.432(12) . ?
C6 C7 1.459(12) . ?
C7 C8 1.388(12) . ?
C7 C9 1.520(11) . ?
C10 O10 1.166(12) . ?
C11 O11 1.113(12) . ?
C12 O12 1.131(12) . ?
C13 O13 1.110(11) . ?
C14 O14 1.111(11) . ?
C15 O15 1.126(12) . ?
C16 O16 1.149(13) . ?
C17 O17 1.110(14) . ?
