#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/19/2101931.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101931
loop_
_publ_author_name
'Haines, J.'
'L\'eger, J. M.'
'Schulte, O.'
'Hull, S.'
_publ_section_title
;
 Neutron Diffraction Study of the Ambient-Pressure, Rutile-Type and the
 High-Pressure, CaCl~2~-Type Phases of Ruthenium Dioxide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              880
_journal_page_last               884
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'O2 Ru'
_chemical_formula_weight         133.07
_chemical_name_systematic
;
ruthenium dioxide
;
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.4865(5)
_cell_length_b                   4.4347(5)
_cell_length_c                   3.0934(3)
_cell_measurement_temperature    298
_cell_volume                     61.547(11)
_computing_structure_refinement  'MULTI- see TF12LS (David et al, 1988)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Polaris medium resolution diffractometer'
_diffrn_radiation_source         ISIS_spallation_source
_diffrn_radiation_type           neutron
_refine_ls_number_constraints    0
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         0.164
_refine_ls_shift/esd_mean        0.048
_[local]_cod_data_source_file    br0060.cif
_[local]_cod_data_source_block   5.3GPa
_[local]_cod_chemical_formula_sum_orig 'Ru O2'
_cod_original_cell_volume        61.55(2)
_cod_database_code               2101931
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2-z
-x,-y,-z
x,y,-z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
loop_
_atom_type_symbol
Ru
O
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Ru .0 .0 .0 0.0022(3) Uani 1.0
O 0.3101(5) 0.3005(5) .0 0.0019(3) Uani 1.0
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru 0.0030(8) 0.0028(8) 0.0007(5) 0.0013(5) .0 .0
O 0.0021(7) 0.0026(7) 0.0010(4) -0.0020(4) .0 .0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru O . . 1.926(2) yes
Ru O . 8_544 1.9760(10) yes
O O 8_545 7_455 2.458(3) yes
O O . 8_544 2.757(3) yes
O O . 1_556 3.0934(3) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O Ru O . 8_544 89.93(13) yes
O Ru O . 7_454 90.07(14) yes
O Ru O 8_544 8_545 103.06(6) yes
O Ru O 8_545 7_455 76.94(13) yes