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#$Date: 2016-01-03 11:54:30 +0200 (Sun, 03 Jan 2016) $
#$Revision: 172614 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/47/4124774.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_4124774
loop_
_publ_author_name
'Bennett, M.V.'
'Shores, M.P.'
'Beauvais, L.G.'
'Long, J.R.'
_publ_section_title
;
 Expanded prussian blue analogues incorporating (Re6 Se8 (C N)6)(3-/4-)
 clusters: adjusting porosity via charge balance.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8022
_journal_page_last               8032
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum
'C16.002 H91.6 N16.002 Ni4 O45.8 Re16.002 Se21.336'
_chemical_name_systematic        'Ni4 ((Re (C N))6 Se8)2.667 (H2 O)45.8'
_space_group_IT_number           225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   14.23659
_cell_length_b                   14.23659
_cell_length_c                   14.23659
_cell_volume                     2885.479
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Bennett_JACSAT_2001_312.cif
_cod_data_source_block           C16.002H91.6N16.002Ni4O45.8Re16.002Se21.336
_cod_database_code               4124774
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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 0 0 0.3333 0.0
O1 O-2 0.358 0 0 0.3333 0.0
Se1 Se-1 0.12476 0.12476 0.12476 0.6667 0.0
O5 O-2 0.3316 0 -0.77 0.15 0.0
N1 N-1 0.3492 0 0 0.6667 0.0
Re1 Re+3 0.13082 0 0 0.6667 0.0
O4 O-2 0.117 0.383 0.117 0.44 0.0
C1 C 0.2728 0 0 0.6667 0.0
Ni1 Ni+2 0.5 0 0 1 0.0
O2 O-2 0.25 0.25 0.25 1 0.0
