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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/69/1536976.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_1536976
loop_
_publ_author_name
'Fischer, A.'
_publ_section_title
;
 Competitive coordination of the uranyl ion by perchlorate and water - the
 crystal structures of U O2 (Cl O4)2 * 3(H2 O) and U O2 (Cl O4)2 * 5(H2 O)
 and a redetermination of U O2 (Cl O4)2 * 7(H2 O)
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              1012
_journal_page_last               1016
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'Cl2 H10 O15 U'
_chemical_name_systematic        '((U O2) (H2 O)5) (Cl O4)2'
_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                 99.8471
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2935
_cell_length_b                   16.4543
_cell_length_c                   14.8018
_cell_volume                     1270.255
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Fischer_ZAACAB_2003_850.cif
_cod_data_source_block           H10Cl2O15U1
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_original_formula_sum        'H10 Cl2 O15 U1'
_cod_database_code               1536976
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
O6 O-2 0.56 0.2575 0.2482 1 0.0
O11 O-2 0.753 0.352 0.1 1 0.0
O1 O-2 0.995 0.1461 0.2255 1 0.0
U1 U+6 0.73289 0.1212 0.27763 1 0.0
O5 O-2 0.456 0.124 0.129 1 0.0
O15 O-2 0.59 0.371 0.445 1 0.0
O7 O-2 0.999 0.0358 0.3907 1 0.0
O12 O-2 0.34 0.4527 0.3671 1 0.0
O13 O-2 0.305 0.318 0.39 1 0.0
Cl1 Cl+7 0.0076 0.3593 0.0966 1 0.0
O4 O-2 0.891 0.2009 0.4105 1 0.0
O2 O-2 0.468 0.0919 0.327 1 0.0
Cl2 Cl+7 0.3451 0.388 0.4294 1 0.0
O8 O-2 0.132 0.294 0.069 1 0.0
O10 O-2 0.005 0.362 0.19 1 0.0
O3 O-2 0.731 -0.0132 0.217 1 0.0
O9 O-2 -0.03 0.423 0.044 1 0.0
O14 O-2 0.327 0.402 0.515 1 0.0
