#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/28/2002814.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_2002814
loop_
_publ_author_name
'Beck, J'
'Mueller-Buschbaum, K'
_publ_section_title
;
Synthesis and crystal structure of Te8 (Re Cl6), containing the heavy
homologue (Te8)2+ of the chalcogen polykations (S8)2+ and (Se8)2+
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              409
_journal_page_last               413
_journal_paper_doi               10.1002/zaac.19976230165
_journal_volume                  623
_journal_year                    1997
_chemical_formula_structural     'Te8 (Re Cl6)'
_chemical_formula_sum            'Cl6 Re Te8'
_chemical_name_systematic        'Cyclo-octatellurium hexachlororhenate(IV)'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.85(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.325(9)
_cell_length_b                   9.764(4)
_cell_length_c                   31.140980000(16000001)
_cell_volume                     3747.1
_refine_ls_R_factor_all          0.0298
_cod_database_code               2002814
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,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+ 4 e 0.5 0.07830(5) 0.25 1. 0 d
Re2 Re4+ 4 b 0.5 0. 0.5 1. 0 d
Te1 Te0+ 8 f 0.02499(6) 0.21371(6) 0.34155(2) 1. 0 d
Te2 Te0+ 8 f 0.82916(7) 0.11078(7) 0.31245(2) 1. 0 d
Te3 Te0+ 8 f 0.82756(6) -0.12211(6) 0.35992(2) 1. 0 d
Te4 Te0+ 8 f 0.80576(7) 0.02253(7) 0.43427(2) 1. 0 d
Te5 Te0+ 8 f 0.02105(7) 0.09975(8) 0.43625(2) 1. 0 d
Te6 Te0+ 8 f 0.11525(7) -0.14121(8) 0.41779(2) 1. 0 d
Te7 Te0+ 8 f 0.28444(7) -0.00871(8) 0.38053(2) 1. 0 d
Te8 Te0+ 8 f 0.14804(8) 0.00871(8) 0.31086(2) 1. 0 d
Cl1 Cl1- 8 f 0.3670(2) 0.2447(2) 0.25976(6) 1. 0 d
Cl2 Cl1- 8 f 0.3681(2) -0.0950(2) 0.25561(7) 1. 0 d
Cl3 Cl1- 8 f 0.5299(2) 0.0805(3) 0.32467(6) 1. 0 d
Cl4 Cl1- 8 f 0.4422(2) 0.0279(3) 0.57139(6) 1. 0 d
Cl5 Cl1- 8 f 0.6395(2) 0.1571(3) 0.51437(7) 1. 0 d
Cl6 Cl1- 8 f 0.3876(3) 0.1786(3) 0.47677(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re4+ 4.000
Te0+ 0.250
Cl1- -1.000
