#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008847.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_1008847
_chemical_name_systematic          'Hexarhenium octaselenide dibromide'
_chemical_formula_structural       'Re6 Se8 Br2'
_chemical_formula_sum              'Br2 Re6 Se8'
_publ_section_title
;
Single crystal growth, structure and characterization of the octahedral
cluster compound Re6 Se8 Br2
;
loop_
_publ_author_name
  'Speziali, N L'
  'Berger, H'
  'Leicht, G'
  'Sanjines, R'
  'Chapius, G'
  'Levy, F'
_journal_name_full                 'Materials Research Bulletin'
_journal_coden_ASTM                MRBUAC
_journal_volume                    23
_journal_year                      1988
_journal_page_first                1597
_journal_page_last                 1604
_cell_length_a                     6.572(3)
_cell_length_b                     11.851(2)
_cell_length_c                     10.253(3)
_cell_angle_alpha                  90
_cell_angle_beta                   100.33(3)
_cell_angle_gamma                  90
_cell_volume                       785.6
_cell_formula_units_Z              2
_exptl_crystal_density_meas        8.07
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Re3+   3.000
  Se2-  -2.000
  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   Re3+   4 e 0.09059(6) 0.14284(3) 0.06174(4) 1.  0 d
  Re2   Re3+   4 e 0.12236(6) -0.06573(3) 0.15975(4) 1.  0 d
  Re3   Re3+   4 e -0.24266(6) 0.02015(3) 0.06338(4) 1.  0 d
  Se1   Se2-   4 e 0.4331(2) 0.06028(9) 0.1689(1) 1.  0 d
  Se2   Se2-   4 e -0.0299(2) 0.09172(9) 0.2748(1) 1.  0 d
  Se3   Se2-   4 e 0.2028(2) 0.17553(9) -0.1580(1) 1.  0 d
  Se4   Se2-   4 e -0.2627(2) 0.21700(9) -0.0280(1) 1.  0 d
  Br1   Br1-   4 e 0.2078(2) 0.3524(1) 0.1116(1) 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   0.0082(1) -0.0002(1) 0.0014(1) 0.0081(2) -0.0005(1) 0.0104(2)
  Re2   0.0079(1) 0.0002(1) 0.0013(1) 0.0089(2) 0.0005(1) 0.0097(1)
  Re3   0.0074(1) 0.0001(1) 0.0019(1) 0.0091(2) -0.0004(1) 0.0101(2)
  Se1   0.0077(4) 0.0002(3) 0.0019(3) 0.0129(4) -0.0006(4) 0.0131(4)
  Se2   0.0118(4) 0.0004(4) 0.0024(3) 0.0126(4) -0.0023(4) 0.0114(4)
  Se3   0.0135(4) -0.0024(4) 0.0037(4) 0.0113(4) 0.0021(4) 0.0142(4)
  Se4   0.0123(4) 0.0025(3) 0.0014(4) 0.0104(4) 0.0006(4) 0.0156(4)
  Br1   0.0284(6) -0.0048(4) -0.0021(4) 0.0122(5) -0.0014(4) 0.0136(4)
_refine_ls_R_factor_all            0.0446