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#$Date: 2015-07-13 03:13:20 +0300 (Mon, 13 Jul 2015) $
#$Revision: 148839 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/12/4031240.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_4031240
loop_
_publ_author_name
'Edwards, A.J.'
_publ_section_title
;
 Crystal structure of the adduct of rhenium tetrachloride oxide and
 rhenium chloride trioxide
;
_journal_name_full
;
Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry 
(1972-)
;
_journal_page_first              2419
_journal_page_last               2421
_journal_volume                  1976
_journal_year                    1976
_chemical_formula_sum            'Cl5 O4 Re2'
_chemical_name_systematic        'Re2 Cl5 O4'
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                114.8
_cell_angle_beta                 96.2
_cell_angle_gamma                95
_cell_formula_units_Z            1
_cell_length_a                   5.78
_cell_length_b                   6.02
_cell_length_c                   8.08
_cell_volume                     250.980
_citation_journal_id_ASTM        JCDTBI
_cod_data_source_file            Edwards_JCDTBI_1976_654.cif
_cod_data_source_block           Cl5O4Re2
_cod_original_cell_volume        250.9797
_cod_database_code               4031240
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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
O3 O-2 0.126 -0.006 0.532 1 0.0
Re2 Re+6 0.3456 -0.0247 0.4391 1 0.0
Cl5 Cl-1 0.5956 0.3 0.5981 1 0.0
Cl1 Cl-1 -0.0492 0.3049 0.2733 1 0.0
Cl2 Cl-1 0.1546 -0.3245 -0.197 1 0.0
O4 O-2 0.51 -0.27 0.439 1 0.0
Cl4 Cl-1 -0.2192 -0.2682 0.0717 1 0.0
O2 O-2 -0.144 0.061 -0.152 1 0.0
O1 O-2 0.311 -0.05 0.209 1 0.0
Re1 Re+7 0 0 0 1 0.0
Cl3 Cl-1 0.3276 0.2419 0.0077 1 0.0
