#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002168.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
_chemical_name_systematic
;
$-mue3-thio-tri-$-mue-dithio-hexabromotrirhenium(V) bromide *
;
_chemical_formula_structural       '(Re3 (S) (S2)3 Br6) Br'
_chemical_formula_sum              'Br7 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                     9.2635(5)
_cell_length_b                     9.2635(5)
_cell_length_c                     23.45219(120)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1742.9
_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
  Br1-  -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 0.14854(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_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   0.0179(3) 0.0082(2) -0.0006(2) 0.0170(3) -0.0022(2) 0.0207(4)
  Re2   0.0172(3) 0.0085(2) 0.0014(2) 0.0157(3) 0.0011(2) 0.0192(4)
  S1    0.030(2) 0.0149(11) 0. 0.030(2) 0. 0.013(4)
  S2    0.021(2) 0.012(2) 0.001(2) 0.022(2) -0.0018(15) 0.024(3)
  S3    0.019(2) 0.013(2) -0.006(2) 0.029(2) -0.004(2) 0.032(2)
  S4    0.021(2) 0.0103(10) 0. 0.021(2) 0. 0.017(4)
  S5    0.024(2) 0.010(2) -0.005(2) 0.022(2) -0.0038(14) 0.021(3)
  S6    0.017(2) 0.0055(15) 0.0048(15) 0.019(2) 0.001(2) 0.031(2)
  Br1   0.0222(8) 0.0067(7) 0.0040(7) 0.0210(8) 0.0055(7) 0.0439(10)
  Br2   0.0384(11) 0.0112(9) -0.0092(8) 0.0342(9) -0.0170(9) 0.0323(12)
  Br3   0.0300(9) 0.0150(5) 0. 0.0300(9) 0. 0.025(2)
  Br4   0.0434(10) 0.0209(9) 0.0073(9) 0.0280(8) 0.0072(8) 0.0286(11)
  Br5   0.0304(8) 0.0141(7) 0.0005(7) 0.0199(8) -0.0052(7) 0.0354(11)
  Br6   0.0310(9) 0.0155(5) 0. 0.0310(9) 0. 0.024(2)
_refine_ls_R_factor_all            0.0243