#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:16:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178500 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062024.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_4062024
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_moiety         'Ru2 (CO)6 (C12 H8)'
_chemical_formula_sum            'C18 H8 O6 Ru2'
_chemical_formula_weight         522.38
_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                 110.262(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4126(7)
_cell_length_b                   29.775(3)
_cell_length_c                   8.4638(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1752.4(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.980
_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_database_code               4062024
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 0.21773(11) 0.38450(2) 1.35490(7) 0.0429(2) Uani 1 1 d . . .
Ru2 Ru 0.33424(9) 0.35315(2) 1.10707(7) 0.0355(2) Uani 1 1 d . . .
C1 C 0.4990(15) 0.3500(3) 1.3411(10) 0.058(3) Uani 1 1 d . . .
O1 O 0.6455(10) 0.3410(3) 1.4410(8) 0.081(2) Uani 1 1 d . . .
C2 C 0.2389(16) 0.3440(3) 1.5391(10) 0.061(3) Uani 1 1 d . . .
O2 O 0.2402(14) 0.3198(2) 1.6427(8) 0.097(3) Uani 1 1 d . . .
C3 C 0.3884(17) 0.4278(4) 1.5012(12) 0.070(3) Uani 1 1 d . . .
O3 O 0.4917(14) 0.4535(3) 1.5869(10) 0.112(3) Uani 1 1 d . . .
C4 C -0.0106(16) 0.4127(3) 1.3552(10) 0.051(2) Uani 1 1 d . . .
O4 O -0.1499(12) 0.4292(3) 1.3545(9) 0.076(2) Uani 1 1 d . . .
C5 C 0.5015(14) 0.3793(3) 1.0118(11) 0.051(2) Uani 1 1 d . . .
O5 O 0.5911(11) 0.3982(2) 0.9481(11) 0.083(2) Uani 1 1 d . . .
C6 C 0.3835(12) 0.2953(3) 1.0395(10) 0.047(2) Uani 1 1 d . . .
O6 O 0.4090(10) 0.2603(2) 0.9977(9) 0.074(2) Uani 1 1 d . . .
C7 C 0.1895(12) 0.4194(3) 1.1268(9) 0.0379(18) Uani 1 1 d . . .
C8 C 0.2683(13) 0.4621(3) 1.1106(10) 0.052(2) Uani 1 1 d . . .
H8A H 0.3567 0.4755 1.2051 0.062 Uiso 1 1 calc R . .
C9 C 0.2169(16) 0.4838(3) 0.9594(12) 0.065(3) Uani 1 1 d . . .
H9A H 0.2682 0.5120 0.9524 0.078 Uiso 1 1 calc R . .
C10 C 0.0890(15) 0.4641(3) 0.8168(12) 0.062(3) Uani 1 1 d . . .
H10A H 0.0553 0.4794 0.7148 0.075 Uiso 1 1 calc R . .
C11 C 0.0112(14) 0.4231(3) 0.8217(10) 0.052(2) Uani 1 1 d . . .
H11A H -0.0735 0.4103 0.7240 0.063 Uiso 1 1 calc R . .
C12 C 0.0602(10) 0.4002(3) 0.9760(9) 0.0350(18) Uani 1 1 d . . .
C13 C -0.0114(10) 0.3554(3) 0.9971(9) 0.0333(16) Uani 1 1 d . . .
C14 C -0.1393(11) 0.3297(3) 0.8662(9) 0.042(2) Uani 1 1 d . . .
H14A H -0.1861 0.3410 0.7571 0.051 Uiso 1 1 calc R . .
C15 C -0.1938(12) 0.2885(3) 0.8999(10) 0.049(2) Uani 1 1 d . . .
H15A H -0.2804 0.2721 0.8130 0.059 Uiso 1 1 calc R . .
C16 C -0.1246(12) 0.2701(3) 1.0596(10) 0.051(2) Uani 1 1 d . . .
H16A H -0.1640 0.2417 1.0794 0.061 Uiso 1 1 calc R . .
C17 C 0.0027(12) 0.2941(3) 1.1886(10) 0.043(2) Uani 1 1 d . . .
H17A H 0.0523 0.2811 1.2948 0.051 Uiso 1 1 calc R . .
C18 C 0.0609(12) 0.3381(3) 1.1651(8) 0.0378(19) 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 C4 1.890(11) . ?
Ru1 C3 1.927(11) . ?
Ru1 C2 1.934(9) . ?
Ru1 C18 2.131(7) . ?
Ru1 C7 2.138(7) . ?
Ru1 C1 2.363(10) . ?
Ru1 Ru2 2.6965(9) . ?
Ru2 C5 1.868(10) . ?
Ru2 C6 1.890(9) . ?
Ru2 C1 1.936(8) . ?
Ru2 C7 2.279(8) . ?
Ru2 C18 2.288(8) . ?
Ru2 C12 2.400(7) . ?
Ru2 C13 2.405(7) . ?
C1 O1 1.153(10) . ?
C2 O2 1.132(10) . ?
C3 O3 1.144(11) . ?
C4 O4 1.141(11) . ?
C5 O5 1.138(10) . ?
C6 O6 1.137(10) . ?
C7 C12 1.424(10) . ?
C7 C8 1.427(11) . ?
C8 C9 1.365(12) . ?
C9 C10 1.381(13) . ?
C10 C11 1.358(13) . ?
C11 C12 1.405(10) . ?
C12 C13 1.469(10) . ?
C13 C14 1.408(10) . ?
C13 C18 1.431(10) . ?
C14 C15 1.352(12) . ?
C15 C16 1.382(12) . ?
C16 C17 1.371(11) . ?
C17 C18 1.415(11) . ?
