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#$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/24/2002443.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_2002443
_chemical_name_systematic          'Pentabarium dichlorononaoxodiruthenate(V)'
_chemical_formula_structural       'Ba5 (Ru2 O9 Cl2)'
_chemical_formula_sum              'Ba5 Cl2 O9 Ru2'
_publ_section_title
;
Ein neuer Strukturtyp eines neuen Ruthenium(V)Oxidchlorids: Ba5 Ru2 O9
Cl2
;
loop_
_publ_author_name
  'Lang, C'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    587
_journal_year                      1990
_journal_page_first                39
_journal_page_last                 46
_cell_length_a                     15.310(5)
_cell_length_b                     5.945(2)
_cell_length_c                     14.197(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1292.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ba2+   2.000
  Ru5+   5.000
  Cl1-  -1.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ba1   Ba2+   4 c 0.0698(1) 0.25 0.9400(1) 1.  0 d
  Ba2   Ba2+   4 c 0.6262(1) 0.25 0.9801(1) 1.  0 d
  Ba3   Ba2+   4 c 0.2406(1) 0.25 0.1459(1) 1.  0 d
  Ba4   Ba2+   4 c 0.5006(1) 0.25 0.2687(1) 1.  0 d
  Ba5   Ba2+   4 c 0.2936(1) 0.25 0.8289(1) 1.  0 d
  Ru1   Ru5+   4 c 0.8034(1) 0.25 0.1252(2) 1.  0 d
  Ru2   Ru5+   4 c 0.8452(1) 0.25 0.9386(2) 1.  0 d
  Cl1   Cl1-   4 c 0.9937(5) 0.25 0.6877(6) 1.  0 d
  Cl2   Cl1-   4 c 0.4282(5) 0.25 0.0528(6) 1.  0 d
  O1    O2-    4 c 0.423(2) 0.25 0.444(2) 1.  0 d
  O2    O2-    4 c 0.255(2) 0.25 0.648(2) 1.  0 d
  O3    O2-    4 c 0.183(2) 0.25 0.329(2) 1.  0 d
  O4    O2-    8 d 0.2732(9) 0.478(3) 0.479(1) 1.  0 d
  O5    O2-    8 d 0.3412(9) 0.475(3) 0.294(1) 1.  0 d
  O6    O2-    8 d 0.4085(9) 0.013(3) 0.615(1) 1.  0 d
_refine_ls_R_factor_all            0.0458
_cod_database_code 2002443
_journal_paper_doi 10.1002/zaac.19905870106