#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:10:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178495 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/06/4060657.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_4060657
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050850t
_journal_year                    2006
_chemical_formula_sum            'C12 H6 Br2 O12 Ru4'
_chemical_formula_weight         906.27
_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                 90.486(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0976(3)
_cell_length_b                   11.2013(4)
_cell_length_c                   22.0160(7)
_cell_measurement_temperature    223(2)
_cell_volume                     2243.46(13)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    2.683
_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               4060657
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 0.39456(4) 0.80251(3) 0.110942(15) 0.02409(8) Uani 1 1 d . . .
Ru2 Ru 0.25282(4) 0.70975(3) -0.011423(15) 0.02572(9) Uani 1 1 d . . .
Ru3 Ru 0.06472(3) 0.74854(3) 0.104884(15) 0.02317(8) Uani 1 1 d . . .
Ru4 Ru 0.20736(4) 0.82550(3) 0.208113(15) 0.02725(9) Uani 1 1 d . . .
Br1 Br 0.51953(5) 0.75864(5) 0.00309(2) 0.03545(12) Uani 1 1 d . . .
Br2 Br -0.01929(5) 0.68047(4) -0.00575(2) 0.03431(11) Uani 1 1 d . . .
O1 O 0.2626(3) 0.6506(3) 0.08049(12) 0.0237(6) Uani 1 1 d . . .
O2 O 0.2169(3) 0.8545(3) 0.04995(12) 0.0245(6) Uani 1 1 d . . .
O11 O 0.6171(4) 0.6999(4) 0.19616(16) 0.0502(10) Uani 1 1 d . . .
O12 O 0.5136(4) 1.0421(3) 0.14183(18) 0.0535(10) Uani 1 1 d . . .
O21 O 0.3061(4) 0.4801(3) -0.07754(16) 0.0481(9) Uani 1 1 d . . .
O22 O 0.2105(4) 0.8202(3) -0.13397(15) 0.0470(9) Uani 1 1 d . . .
O31 O -0.0877(4) 0.5699(3) 0.18193(16) 0.0466(9) Uani 1 1 d . . .
O32 O -0.1851(4) 0.9130(3) 0.12868(19) 0.0555(10) Uani 1 1 d . . .
O41 O 0.4350(4) 0.9097(4) 0.30209(18) 0.0629(11) Uani 1 1 d . . .
O42 O 0.1392(5) 1.0807(3) 0.16479(18) 0.0609(11) Uani 1 1 d . . .
O43 O -0.0631(4) 0.8288(4) 0.29042(19) 0.0563(11) Uani 1 1 d . . .
O44 O 0.2717(4) 0.5640(3) 0.24090(15) 0.0505(9) Uani 1 1 d . . .
C1 C 0.2916(6) 0.5259(4) 0.0918(2) 0.0325(10) Uani 1 1 d . . .
C2 C 0.2030(6) 0.9723(4) 0.0241(2) 0.0370(11) Uani 1 1 d . . .
C11 C 0.5320(5) 0.7387(4) 0.1630(2) 0.0329(10) Uani 1 1 d . . .
C12 C 0.4715(5) 0.9494(4) 0.1300(2) 0.0328(10) Uani 1 1 d . . .
C21 C 0.2859(5) 0.5674(4) -0.05261(19) 0.0331(10) Uani 1 1 d . . .
C22 C 0.2305(5) 0.7801(4) -0.0876(2) 0.0346(10) Uani 1 1 d . . .
C31 C -0.0306(5) 0.6386(4) 0.1519(2) 0.0300(9) Uani 1 1 d . . .
C32 C -0.0896(5) 0.8502(4) 0.1195(2) 0.0301(9) Uani 1 1 d . . .
C41 C 0.3505(6) 0.8801(5) 0.2674(2) 0.0401(11) Uani 1 1 d . . .
C42 C 0.1648(6) 0.9859(5) 0.1787(2) 0.0388(11) Uani 1 1 d . . .
C43 C 0.0365(6) 0.8277(4) 0.2605(2) 0.0382(11) Uani 1 1 d . . .
C44 C 0.2498(5) 0.6588(5) 0.22683(19) 0.0332(10) Uani 1 1 d . . .
H11 H 0.374(7) 0.497(6) 0.071(3) 0.08(2) Uiso 1 1 d . . .
H12 H 0.297(6) 0.502(5) 0.133(3) 0.055(17) Uiso 1 1 d . . .
H13 H 0.197(6) 0.473(5) 0.076(2) 0.064(17) Uiso 1 1 d . . .
H21 H 0.133(4) 0.971(4) -0.0068(19) 0.022(11) Uiso 1 1 d . . .
H22 H 0.179(6) 1.034(5) 0.057(2) 0.058(17) Uiso 1 1 d . . .
H23 H 0.303(6) 0.991(5) 0.009(2) 0.056(16) Uiso 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 C11 1.834(5) . ?
Ru1 C12 1.836(5) . ?
Ru1 O2 2.172(3) . ?
Ru1 O1 2.184(3) . ?
Ru1 Br1 2.6867(6) . ?
Ru1 Ru4 2.7578(5) . ?
Ru1 Ru3 3.0628(5) . ?
Ru1 Ru2 3.1529(5) . ?
Ru2 C21 1.860(5) . ?
Ru2 C22 1.862(5) . ?
Ru2 O1 2.130(3) . ?
Ru2 O2 2.138(3) . ?
Ru2 Br2 2.5014(6) . ?
Ru2 Br1 2.5053(6) . ?
Ru2 Ru3 3.1222(5) . ?
Ru3 C31 1.831(5) . ?
Ru3 C32 1.838(4) . ?
Ru3 O1 2.180(3) . ?
Ru3 O2 2.195(3) . ?
Ru3 Br2 2.6583(6) . ?
Ru3 Ru4 2.7463(5) . ?
Ru4 C41 1.934(5) . ?
Ru4 C43 1.944(5) . ?
Ru4 C42 1.947(5) . ?
Ru4 C44 1.950(5) . ?
O1 C1 1.442(5) . ?
O2 C2 1.443(5) . ?
O11 C11 1.146(5) . ?
O12 C12 1.136(5) . ?
O21 C21 1.137(5) . ?
O22 C22 1.130(5) . ?
O31 C31 1.143(5) . ?
O32 C32 1.138(5) . ?
O41 C41 1.130(6) . ?
O42 C42 1.130(6) . ?
O43 C43 1.125(5) . ?
O44 C44 1.124(6) . ?
