#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002168.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_2002168
loop_
_publ_author_name
'Beck, J'
'Mueller-Buschbaum, K'
_publ_section_title
;
Synthese und Kristallstrukturen der Rhenium-Dreieckscluster Re3 E7 X7
(E= S, Se; X= Cl, Br)
;
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_page_first              1212
_journal_page_last               1216
_journal_paper_doi
10.1002/(SICI)1521-3749(199907)625:7<1212::AID-ZAAC1212>3.0.CO;2-0
_journal_volume                  625
_journal_year                    1999
_chemical_formula_structural     '(Re3 (S) (S2)3 Br6) Br'
_chemical_formula_sum            'Br7 Re3 S7'
_chemical_name_systematic
;
$-mue3-thio-tri-$-mue-dithio-hexabromotrirhenium(V) bromide *
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      159
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   9.2635(5)
_cell_length_b                   9.2635(5)
_cell_length_c                   23.45219(120)
_cell_volume                     1742.9
_refine_ls_R_factor_all          0.0243
_cod_database_code               2002168
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-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 Re5+ 6 c 0.14854(7) 0.18176(6) -0.07475(2) 1. 0 d
Re2 Re5+ 6 c 0.36786(7) -0.15044(6) 0.16838(2) 1. 0 d
S1 S1- 2 a 0. 0. .0000(3) 1. 0 d
S2 S1- 6 c 0.2166(5) 0.0404(5) -0.1440(2) 1. 0 d
S3 S1- 6 c 0.3283(4) 0.0593(5) -0.0669(2) 1. 0 d
S4 S1- 2 b 0.3333 -0.3333 0.0933(3) 1. 0 d
S5 S1- 6 c 0.5499(5) -0.1586(4) 0.2376(2) 1. 0 d
S6 S1- 6 c 0.6626(4) -0.0664(5) 0.1607(2) 1. 0 d
Br1 Br1- 6 c 0.3438(2) 0.4401(2) -0.13174(8) 1. 0 d
Br2 Br1- 6 c 0.3182(2) 0.3666(2) 0.00657(9) 1. 0 d
Br3 Br1- 2 a 0. 0. -0.23738(12) 1. 0 d
Br4 Br1- 6 c 0.3935(3) 0.0480(2) 0.08975(8) 1. 0 d
Br5 Br1- 6 c 0.4309(2) 0.1051(2) 0.22825(7) 1. 0 d
Br6 Br1- 2 b 0.3333 -0.3333 0.33073(12) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Re5+ 5.000
S1- -1.140
Br1- -1.000
