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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/98/1539844.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_1539844
loop_
_publ_author_name
'Cotton, F.A.'
'Labella, L.'
'Datta, T.'
'Shang, M.'
_publ_section_title
;
 Stabilizing of the (Ru2)(6+) core. Use of highly charged ligands as
 sulfate and phosphate
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              55
_journal_page_last               60
_journal_volume                  203
_journal_year                    1993
_chemical_formula_sum            'H7 K4 O18 P4 Ru2'
_chemical_name_systematic        'K4 ((H2 O)2 (H P O4)3 (P O4) Ru2)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.48
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.049
_cell_length_b                   9.418
_cell_length_c                   10.235
_cell_volume                     872.232
_citation_journal_id_ASTM        ICHAA3
_cod_data_source_file            Cotton_ICHAA3_1993_1586.cif
_cod_data_source_block           H7K4O18P4Ru2
_cod_original_cell_volume        872.2317
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               1539844
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-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_occupancy
_atom_site_U_iso_or_equiv
P2 P+5 0.3936 0.7845 0.5677 1 0.0
O3 O-2 0.7118 0.5401 0.6336 1 0.0
H1 H+1 0.573 0.382 0.866 1 0.0
K1 K+1 0.3556 0.1171 0.7196 1 0.0
O1 O-2 0.5098 0.4364 0.8322 1 0.0
O9 O-2 0.5132 0.8995 0.6082 1 0.0
H3 H+1 0 0.5 0.5 1 0.0
P1 P+5 0.2174 0.361 0.4688 1 0.0
O8 O-2 0.25 0.852 0.577 1 0.0
O7 O-2 0.2399 0.2053 0.4348 1 0.0
H2 H+1 0.436 0.41 0.869 1 0.0
Ru1 Ru+2 0.4999 0.46979 0.60913 1 0.0
K2 K+1 0.6268 0.7325 0.845 1 0.0
O5 O-2 0.5765 0.2706 0.5716 1 0.0
O4 O-2 0.4145 0.6602 0.6614 1 0.0
O2 O-2 0.2877 0.3968 0.6029 1 0.0
H4 H+1 0.591 0.956 0.703 1 0.0
O6 O-2 0.0494 0.3851 0.4727 1 0.0
