#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002165.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_2002165
_chemical_name_systematic
;
Tris(tetrachlorophosphorus) bis(hexachlororhenate)
;
_chemical_formula_structural       '(P Cl4)3 (Re Cl6)2'
_chemical_formula_sum              'Cl24 P3 Re2'
_publ_section_title
;
On tetrachlorophosphonium chlorometallates of rhenium and molybdenum:
Syntheses, crystal structures and magnetism of (P Cl4)2 (Re2 Cl10) and
(P Cl4)3 (Re Cl6)2 and the magnetic properties of (P Cl4)2 (Mo2 Cl10)
;
loop_
_publ_author_name
  'Beck, J'
  'Mueller-Buschbaum, K'
  'Wolf, F'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    625
_journal_year                      1999
_journal_page_first                975
_journal_page_last                 981
_cell_length_a                     14.962(1)
_cell_length_b                     14.962(1)
_cell_length_c                     13.6315(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3051.6
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 42/m b c'
_symmetry_Int_Tables_number        135
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x,1/2+z'
  '1/2+x,1/2-y,z'
  '1/2+y,1/2+x,1/2+z'
  'x,y,-z'
  '-y,x,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/2+y,1/2+x,1/2-z'
  '-x,-y,-z'
  'y,-x,1/2-z'
  '1/2-x,1/2+y,-z'
  '1/2-y,1/2-x,1/2-z'
  '-x,-y,z'
  'y,-x,1/2+z'
  '1/2-x,1/2+y,z'
  '1/2-y,1/2-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Re4+   4.500
  P5+    5.000
  Cl1-  -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
  Re1   Re4+   8 h 0.24601(5) 0.37454(6) 0. 1.  0 d
  P1    P5+    8 g -0.1258(2) 0.3742(2) -0.25 1.  0 d
  P2    P5+    4 b 0.5 0.5 0.25 1.  0 d
  Cl1   Cl1-   8 h 0.1207(6) 0.4681(3) 0. 1.  0 d
  Cl2   Cl1-   8 h 0.3411(4) 0.5001(4) 0. 1.  0 d
  Cl3   Cl1-   8 h 0.3712(6) 0.2809(2) 0. 1.  0 d
  Cl4   Cl1-  16 i 0.2478(4) 0.3759(5) 0.17017(14) 1.  0 d
  Cl5   Cl1-   8 h 0.1495(3) 0.2517(6) 0. 1.  0 d
  Cl6   Cl1-  16 i -0.1253(5) 0.2707(2) -0.3338(2) 1.  0 d
  Cl7   Cl1-  16 i -0.0195(3) 0.3740(5) -0.1700(5) 1.  0 d
  Cl8   Cl1-  16 i 0.4979(3) 0.6049(3) 0.1666(4) 1.  0 d
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
  Re1   0.0243(3) -0.0023(4) 0. 0.0261(3) 0. 0.0270(2)
  P1    0.0275(13) 0.002(4) 0.005(2) 0.0275(13) -0.005(2) 0.054(3)
  P2    0.033(2) 0. 0. 0.033(2) 0. 0.029(3)
  Cl1   0.030(3) 0.004(3) 0. 0.036(3) 0. 0.051(3)
  Cl2   0.031(3) -0.007(2) 0. 0.034(3) 0. 0.039(3)
  Cl3   0.037(3) 0.007(3) 0. 0.036(2) 0. 0.041(2)
  Cl4   0.056(2) -0.002(3) -0.002(3) 0.049(2) 0.011(3) 0.0281(10)
  Cl5   0.041(3) -0.007(3) 0. 0.038(2) 0. 0.055(2)
  Cl6   0.048(2) 0.001(3) -0.014(3) 0.030(2) -0.0102(14) 0.0521(15)
  Cl7   0.033(2) -0.005(3) -0.007(2) 0.057(3) -0.015(4) 0.067(3)
  Cl8   0.065(3) -0.003(2) 0.001(2) 0.039(2) 0.006(2) 0.041(2)
_refine_ls_R_factor_all            0.1335