#------------------------------------------------------------------------------
#$Date: 2015-07-13 01:33:11 +0200 (lun 13 de jul de 2015) $
#$Revision: 148627 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117488.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_7117488
loop_
_publ_author_name
'Calderazzo, F.'
'Vitali, D.'
'Marchetti, F.'
'Poli, R.'
'Zanazzi, P.F.'
_publ_section_title
;
 Synthesis and molecular structure of mixed-valence compounds of rhenium
 obtained by di-diodine oxidation of rhenium(I) carbonyl complexes; X-Ray
 crystal structure of Re3 I6 (C O)6
;
_journal_name_full
;
Journal of the Chemical Society. Chemical Communications (1972-)
;
_journal_page_first              893
_journal_page_last               894
_journal_volume                  1981
_journal_year                    1981
_chemical_formula_sum            'C6 I6 O6 Re3'
_chemical_name_systematic        '(Re (C O)3 I3)2 Re'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   6.915
_cell_length_b                   6.915
_cell_length_c                   36.939
_cell_volume                     1529.678
_citation_journal_id_ASTM        JCCCAT
_cod_data_source_file            Calderazzo_JCCCAT_1981_1486.cif
_cod_data_source_block           C6I6O6Re3
_cod_database_code               7117488
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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
Re1 Re+2 0 0 0 1 0.0
Re2 Re+2 0 0 0.09147 1 0.0
O1 O-2 0.384 0.37 0.138 1 0.0
C1 C+2 0.233 0.227 0.122 1 0.0
I1 I-1 0.0026 0.3161 0.04391 1 0.0
