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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002165.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
loop_
_publ_author_name
'Beck, J'
'Mueller-Buschbaum, K'
'Wolf, F'
_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)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              975
_journal_page_last               981
_journal_paper_doi
10.1002/(SICI)1521-3749(199906)625:6<975::AID-ZAAC975>3.0.CO;2-#
_journal_volume                  625
_journal_year                    1999
_chemical_formula_structural     '(P Cl4)3 (Re Cl6)2'
_chemical_formula_sum            'Cl24 P3 Re2'
_chemical_name_systematic
;
Tris(tetrachlorophosphorus) bis(hexachlororhenate)
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      135
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.962(1)
_cell_length_b                   14.962(1)
_cell_length_c                   13.6315(15)
_cell_volume                     3051.6
_refine_ls_R_factor_all          0.1335
_cod_database_code               2002165
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_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_type_symbol
_atom_type_oxidation_number
Re4+ 4.500
P5+ 5.000
Cl1- -1.000
