#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/88/1008825.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_1008825
loop_
_publ_author_name
'Ortega, F'
'Pope, M T'
'Evans, H T jr'
_publ_section_title
;
Tungstorhenate heteropolyanions.2.Synthesis and characterization of
enneatungstorhenates (V), -(VI), and -(VII)
;
_journal_coden_ASTM              INOCAJ
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2166
_journal_page_last               2169
_journal_paper_doi               10.1021/ic961142q
_journal_volume                  36
_journal_year                    1997
_chemical_formula_structural     'Cs5 (Re W9 O32) (H2 O)3'
_chemical_formula_sum            'Cs5 H6 O35 Re W9'
_chemical_name_systematic
;
Pentacaesium nonatungstorhenate(V) trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.55(1)
_cell_angle_beta                 115.81(1)
_cell_angle_gamma                99.13(1)
_cell_formula_units_Z            1
_cell_length_a                   10.194(1)
_cell_length_b                   11.503(2)
_cell_length_c                   9.682(1)
_cell_volume                     967.7
_refine_ls_R_factor_all          0.083
_cod_original_formula_sum        'H6 Cs5 O35 Re W9'
_cod_database_code               1008825
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
W1 W6+ 2 i 0.8715(1) 0.8182(1) 0.7421(1) 0.9 0 d
Re1 Re5+ 2 i 0.8715(1) 0.8182(1) 0.7421(1) 0.1 0 d
W2 W6+ 2 i 0.5086(1) 0.7602(1) 0.4880(1) 0.9 0 d
Re2 Re5+ 2 i 0.5086(1) 0.7602(1) 0.4880(1) 0.1 0 d
W3 W6+ 2 i 0.6128(1) 0.6819(1) 0.8219(1) 0.9 0 d
Re3 Re5+ 2 i 0.6128(1) 0.6819(1) 0.8219(1) 0.1 0 d
W4 W6+ 2 i 0.8190(1) 0.5263(1) 0.7265(1) 0.9 0 d
Re4 Re5+ 2 i 0.8190(1) 0.5263(1) 0.7265(1) 0.1 0 d
W5 W6+ 2 i 0.7151(1) 0.6051(1) 0.3924(1) 0.9 0 d
Re5 Re5+ 2 i 0.7151(1) 0.6051(1) 0.3924(1) 0.1 0 d
O1 O2- 2 i 0.015(3) 0.940(2) 0.828(3) 1. 0 d
O2 O2- 2 i 0.410(3) 0.856(2) 0.405(3) 1. 0 d
O3 O2- 2 i 0.598(3) 0.731(2) 0.995(3) 1. 0 d
O4 O2- 2 i 0.952(3) 0.457(2) 0.827(3) 1. 0 d
O5 O2- 2 i 0.768(3) 0.592(2) 0.246(3) 1. 0 d
O6 O2- 2 i 0.714(3) 0.881(2) 0.624(3) 1. 0 d
O7 O2- 2 i 0.797(3) 0.818(2) 0.892(3) 1. 0 d
O8 O2- 2 i 0.962(3) 0.693(2) 0.815(3) 1. 0 d
O9 O2- 2 i 0.875(3) 0.757(2) 0.547(3) 1. 0 d
O10 O2- 2 i 0.504(3) 0.765(2) 0.681(3) 1. 0 d
O11 O2- 2 i 0.748(3) 0.578(2) 0.880(3) 1. 0 d
O12 O2- 2 i 0.830(3) 0.520(2) 0.533(3) 1. 0 d
O13 O2- 2 i 0.580(3) 0.707(2) 0.340(3) 1. 0 d
O14 O2- 2 i 0.454(3) 0.540(2) 0.718(3) 1. 0 d
O15 O2- 2 i 0.650(3) 0.389(2) 0.618(3) 1. 0 d
O16 O2- 2 i 0.670(3) 0.644(2) 0.611(3) 1. 0 d
Cs1 Cs1+ 2 i 0.9828(3) 0.1952(2) 0.7643(3) 1. 0 d
Cs2 Cs1+ 2 i 0.2831(2) 0.6507(2) 0.9909(2) 1. 0 d
Cs3 Cs1+ 2 i 0.3782(8) 0.9826(7) 0.8040(12) 0.5 0 d
O17 O2- 2 i 0.827(3) 0.280(4) 0.364(6) 0.75 2 d
O18 O2- 2 i 0.708(4) 0.070(3) 0.883(3) 0.75 2 d
H1 H1+ 2 i -1. -1. -1. 3. 0 dum
loop_
_atom_type_symbol
_atom_type_oxidation_number
W6+ 6.000
Re5+ 5.000
O2- -2.000
Cs1+ 1.000
H1+ 1.000
