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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/40/8104002.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_8104002
loop_
_publ_author_name
'Mujica, C.'
'von Schnering, H.G.'
'Peters, K.'
'Peters, E.M.'
_publ_section_title
;
 Crystal structure of tetraaquabis(perrhenoato)copper(II), Cu (Re O4)2 (H2
 O)4
;
_journal_name_full
;
Zeitschrift fuer Kristallographie - New Crystal Structures
;
_journal_page_first              294
_journal_page_last               294
_journal_volume                  212
_journal_year                    1997
_chemical_formula_sum            'Cu H8 O12 Re2'
_chemical_name_systematic        'Cu (Re O4)2 (H2 O)4'
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                63.18
_cell_angle_beta                 71.52
_cell_angle_gamma                74.31
_cell_formula_units_Z            1
_cell_length_a                   6.344
_cell_length_b                   7.022
_cell_length_c                   7.237
_cell_volume                     269.765
_citation_journal_id_ASTM        ZKNSFT
_cod_data_source_file            Mujica_ZKNSFT_1997_1975.cif
_cod_data_source_block           H8Cu1O12Re2
_cod_original_formula_sum        'H8 Cu1 O12 Re2'
_cod_database_code               8104002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-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
O4 O-2 0.1648 0.1093 0.2243 1 0.0
H2 H+1 0.2353 0.0338 -0.1017 1 0.0
O1 O-2 -0.2161 0.3492 0.37854 1 0.0
Cu1 Cu+2 0.5 0 0 1 0.0
O6 O-2 0.5218 0.28816 -0.22585 1 0.0
O2 O-2 0.1833 0.2627 0.5086 1 0.0
Re1 Re+7 0.07594 0.31814 0.30102 1 0.0
O3 O-2 0.1604 0.547 0.0937 1 0.0
H4 H+1 0.57965 0.29521 -0.32703 1 0.0
H3 H+1 0.3828 0.38109 -0.23661 1 0.0
O5 O-2 0.3253 -0.066 -0.1381 1 0.0
H1 H+1 0.298 -0.1656 -0.1182 1 0.0
