#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060656.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_4060656
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050850t
_journal_year                    2006
_chemical_formula_sum            'C11 H4 Br2 O12 Ru4'
_chemical_formula_weight         892.24
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6549(12)
_cell_length_b                   9.9567(7)
_cell_length_c                   12.4927(9)
_cell_measurement_temperature    223(2)
_cell_volume                     2071.6(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    2.861
_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               4060656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-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 0.90149(3) 0.7500 0.11685(4) 0.02068(12) Uani 1 2 d S . .
Ru2 Ru 0.76472(2) 0.59427(4) -0.00394(3) 0.02071(10) Uani 1 1 d . . .
Ru3 Ru 0.64107(3) 0.7500 -0.08141(4) 0.02184(13) Uani 1 2 d S . .
Br4 Br 0.89219(3) 0.50034(5) 0.10023(4) 0.02891(13) Uani 1 1 d . . .
O5 O 0.7744(3) 0.7500 0.1163(4) 0.0209(9) Uani 1 2 d S . .
O6 O 0.8520(3) 0.7500 -0.0435(4) 0.0239(9) Uani 1 2 d S . .
O11 O 1.0806(3) 0.7500 0.0927(5) 0.0411(14) Uani 1 2 d S . .
O12 O 0.9125(4) 0.7500 0.3549(4) 0.0385(13) Uani 1 2 d S . .
O21 O 0.7685(3) 0.4171(4) -0.1957(3) 0.0477(11) Uani 1 1 d . . .
O22 O 0.6417(3) 0.4069(4) 0.0835(4) 0.0460(11) Uani 1 1 d . . .
O31 O 0.7337(3) 0.7500 -0.2936(4) 0.0395(13) Uani 1 2 d S . .
O32 O 0.5240(3) 0.9744(5) -0.1428(4) 0.0504(11) Uani 1 1 d . . .
O33 O 0.5907(4) 0.7500 0.1549(5) 0.0459(15) Uani 1 2 d S . .
C6 C 0.9053(5) 0.7500 -0.1365(7) 0.045(2) Uani 1 2 d S . .
H6A H 0.9378 0.6704 -0.1356 0.068 Uiso 0.50 1 calc PR . .
H6B H 0.9393 0.8278 -0.1340 0.068 Uiso 0.50 1 calc PR . .
H6C H 0.8739 0.7518 -0.2008 0.068 Uiso 1 2 calc SR . .
C11 C 1.0126(5) 0.7500 0.1004(6) 0.0304(15) Uani 1 2 d S . .
C12 C 0.9128(4) 0.7500 0.2652(6) 0.0264(14) Uani 1 2 d S . .
C21 C 0.7671(3) 0.4858(5) -0.1222(4) 0.0304(11) Uani 1 1 d . . .
C22 C 0.6891(3) 0.4783(5) 0.0506(4) 0.0299(10) Uani 1 1 d . . .
C31 C 0.7003(4) 0.7500 -0.2157(6) 0.0287(15) Uani 1 2 d S . .
C32 C 0.5682(3) 0.8935(5) -0.1209(4) 0.0315(11) Uani 1 1 d . . .
C33 C 0.6074(4) 0.7500 0.0686(6) 0.0279(14) Uani 1 2 d S . .
H5 H 0.756(4) 0.7500 0.171(6) 0.012(18) Uiso 1 2 d S . .
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 C11 1.862(8) . ?
Ru1 C12 1.863(7) . ?
Ru1 O5 2.117(5) . ?
Ru1 O6 2.166(5) . ?
Ru1 Br4 2.4993(5) . ?
Ru1 Br4 2.4993(5) 7_575 ?
Ru1 Ru2 3.1417(6) . ?
Ru1 Ru2 3.1417(6) 7_575 ?
Ru2 C21 1.831(5) . ?
Ru2 C22 1.840(5) . ?
Ru2 O5 2.165(3) . ?
Ru2 O6 2.182(3) . ?
Ru2 Br4 2.6599(6) . ?
Ru2 Ru3 2.7536(6) . ?
Ru2 Ru2 3.1010(8) 7_575 ?
Ru3 C32 1.938(6) 7_575 ?
Ru3 C32 1.938(6) . ?
Ru3 C31 1.946(8) . ?
Ru3 C33 1.956(8) . ?
Ru3 Ru2 2.7536(6) 7_575 ?
O5 Ru2 2.165(3) 7_575 ?
O6 C6 1.463(9) . ?
O6 Ru2 2.182(3) 7_575 ?
O11 C11 1.137(9) . ?
O12 C12 1.120(9) . ?
O21 C21 1.145(6) . ?
O22 C22 1.138(6) . ?
O31 C31 1.120(9) . ?
O32 C32 1.125(7) . ?
O33 C33 1.113(9) . ?
