#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:04:56 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/21/2002167.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_2002167
_chemical_name_systematic
;
$-mue3-thio-tri-$-mue-dithio-hexachlorotrirhenium(V) chloride
;
_chemical_formula_structural       '(Re3 (S) (S2)3 Cl6) Cl'
_chemical_formula_sum              'Cl7 Re3 S7'
_publ_section_title
;
Synthese und Kristallstrukturen der Rhenium-Dreieckscluster Re3 E7 X7
(E= S, Se; X= Cl, Br)
;
loop_
_publ_author_name
  'Beck, J'
  'Mueller-Buschbaum, K'
_journal_name_full
;
Zeitschrift fuer Anorganische und Allgemeine Chemie
;
_journal_volume                    625
_journal_year                      1999
_journal_page_first                1212
_journal_page_last                 1216
_cell_length_a                     8.9983(3)
_cell_length_b                     8.9983(3)
_cell_length_c                     22.493(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1577.2
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 3 1 c'
_symmetry_Int_Tables_number        159
_symmetry_cell_setting             trigonal
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_type_symbol
_atom_type_oxidation_number
  Re5+   5.000
  S1-   -1.140
  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   Re5+   6 c 0.15350(4) 0.18713(4) 0.07789(2) 1.  0 d
  Re2   Re5+   6 c 0.36732(5) -0.14538(4) -0.16102(1) 1.  0 d
  S1    S1-    2 a 0. 0. .0000(3) 1.  0 d
  S2    S1-    6 c 0.2211(4) 0.0400(4) 0.1500(2) 1.  0 d
  S3    S1-    6 c 0.3387(4) 0.0607(4) 0.0704(2) 1.  0 d
  S4    S1-    2 b 0.3333 -0.3333 -0.0834(3) 1.  0 d
  S5    S1-    6 c 0.5545(4) -0.1526(4) -0.2332(2) 1.  0 d
  S6    S1-    6 c 0.6726(4) -0.0565(4) -0.1535(2) 1.  0 d
  Cl1   Cl1-   6 c 0.3436(4) 0.4367(4) 0.1329(2) 1.  0 d
  Cl2   Cl1-   6 c 0.3150(5) 0.3648(5) -0.0021(2) 1.  0 d
  Cl3   Cl1-   2 a 0. 0. -0.2590(3) 1.  0 d
  Cl4   Cl1-   6 c 0.3903(5) 0.0424(5) -0.0831(2) 1.  0 d
  Cl5   Cl1-   6 c 0.4264(4) 0.1024(4) 0.2185(2) 1.  0 d
  Cl6   Cl1-   2 b 0.3333 -0.3333 -0.3249(3) 1.  0 d
_refine_ls_R_factor_all            0.028
_cod_database_code 2002167
_journal_paper_doi 10.1002/(SICI)1521-3749(199907)625:7<1212::AID-ZAAC1212>3.0.CO;2-0