#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$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
_chemical_name_systematic
;
Pentacaesium nonatungstorhenate(V) trihydrate
;
_chemical_formula_structural       'Cs5 (Re W9 O32) (H2 O)3'
_chemical_formula_sum            'Cs5 H6 O35 Re W9'
_[local]_cod_chemical_formula_sum_orig 'H6 Cs5 O35 Re W9'
_publ_section_title
;
Tungstorhenate heteropolyanions.2.Synthesis and characterization of
enneatungstorhenates (V), -(VI), and -(VII)
;
loop_
_publ_author_name
  'Ortega, F'
  'Pope, M T'
  'Evans, H T jr'
_journal_name_full                 'Inorganic Chemistry'
_journal_coden_ASTM                INOCAJ
_journal_volume                    36
_journal_year                      1997
_journal_page_first                2166
_journal_page_last                 2169
_cell_length_a                     10.194(1)
_cell_length_b                     11.503(2)
_cell_length_c                     9.682(1)
_cell_angle_alpha                  100.55(1)
_cell_angle_beta                   115.81(1)
_cell_angle_gamma                  99.13(1)
_cell_volume                       967.7
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P -1'
_symmetry_Int_Tables_number        2
_symmetry_cell_setting             triclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  W6+    6.000
  Re5+   5.000
  O2-   -2.000
  Cs1+   1.000
  H1+    1.000
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  W1    0.0187(6) 0.0008(5) 0.0061(6) 0.0111(6) 0.0019(5) 0.0194(7)
  Re1   0.0187(6) 0.0008(5) 0.0061(6) 0.0111(6) 0.0019(5) 0.0194(7)
  W2    0.0194(7) 0.0041(6) 0.0048(6) 0.0144(7) 0.0038(6) 0.0181(7)
  Re2   0.0194(7) 0.0041(6) 0.0048(6) 0.0144(7) 0.0038(6) 0.0181(7)
  W3    0.0215(7) 0.0049(6) 0.0098(6) 0.0163(7) 0.0028(6) 0.0172(7)
  Re3   0.0215(7) 0.0049(6) 0.0098(6) 0.0163(7) 0.0028(6) 0.0172(7)
  W4    0.0182(7) 0.0037(6) 0.0068(6) 0.0141(7) 0.0044(6) 0.0174(7)
  Re4   0.0182(7) 0.0037(6) 0.0068(6) 0.0141(7) 0.0044(6) 0.0174(7)
  W5    0.0227(7) 0.0024(6) 0.0111(6) 0.0168(7) 0.0038(6) 0.0174(7)
  Re5   0.0227(7) 0.0024(6) 0.0111(6) 0.0168(7) 0.0038(6) 0.0174(7)
  Cs1   0.0062(2) 0.0016(1) 0.0019(1) 0.0025(1) 0.0013(1) 0.0046(2)
  Cs2   0.0030(1) 0.0006(1) 0.0014(1) 0.0030(1) 0.0007(1) 0.0030(1)
  Cs3   0.0057(4) -0.0001(1) 0.0028(4) 0.0057(4) -0.0037(4) 0.0109(5)
_refine_ls_R_factor_all            0.083
_cod_database_code 1008825