#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006460.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_2006460
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1178
_journal_page_last   1180
_publ_section_title
;
Re~6~Se~7~Br~4~
;
loop_
_publ_author_name
  "Pinheiro, Carlos Bas\'ilio"
  "Speziali, Nivaldo L\'ucio"
  "Berger, Helmut"
_chemical_formula_sum            'Br4 Re6 Se7'
_[local]_cod_chemical_formula_sum_orig 'Re6 Se7 Br4'
_chemical_formula_structural   'Re6 (Se7 Br) Br3'
_chemical_formula_weight   '1989.556'
_chemical_melting_point   ' Approximately 1223 K'
_symmetry_cell_setting   Rhombohedral
_symmetry_space_group_name_H-M   'R -3 c'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -y,x-y,z
  -x+y,-x,z
  +y,+x,1/2-z
  +x-y,-y,1/2-z
  -x,-x+y,1/2-z
  -x,-y,-z
  +y,-x+y,-z
  +x-y,+x,-z
  -y,-x,1/2+z
  -x+y,y,1/2+z
  +x,+x-y,1/2+z
  1/2+x,2/3+y,2/3+z
  1/3-y,2/3+x-y,2/3+z
  1/3-x+y,2/3-x,2/3+z
  1/3+y,2/3+x,1/6-z
  1/3+x-y,2/3-y,1/6-z
  1/3-x,2/3-x+y,2/3-z
  1/3-x,2/3-y,2/3-z
  1/3+y,2/3-x+y,2/3-z
  1/3+x-y,2/3+x,2/3-z
  1/3-y,2/3-x,1/6+z
  1/3-x+y,2/3+y,1/6+z
  1/3+x,2/3+x-y,1/6+z
  2/3+x,1/3+y,1/3+z
  2/3-y,1/3+x-y,1/3+z
  2/3-x+y,-1/3+x,1/3+z
  2/3+y,1/3+x,5/6-z
  2/3+x-y,1/3-y,5/6-z
  2/3-x,1/3-x+y,5/6-z
  2/3-x,1/3-y,1/3-z
  2/3+y,1/3-x+y,1/3-z
  2/3+x-y,1/3+x,1/3-z
  2/3-y,1/3-x,5/6+z
  2/3-x+y,1/3+y,5/6+z
  2/3+x+2/3,1/3+x-y,5/6+z
_cell_length_a   9.827(4)
_cell_length_b   9.827(4)
_cell_length_c   31.658(6)
_cell_angle_alpha   90.00
_cell_angle_beta    90.00
_cell_angle_gamma   120.00
_cell_volume   2648(3)
_cell_formula_units_Z   6
_cell_measurement_temperature   'Room Temperature'
_exptl_crystal_density_diffrn   7.49
_diffrn_ambient_temperature   '295 (K)'
_refine_ls_R_factor_obs  .026
_refine_ls_wR_factor_obs  .037
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
  Re  .15980(4)  .01426(4)  .033970(10)
  .0140(2) Uani d
  L1  .0  .0  .09781(5)  .0185(3) Uani d
  L2  .02740(10)
   -.28160(10)
   .03120(3)  .0187(4) Uani d
  Br  -.33333  -.38990(10)
  .0833  .0209(4) Uani d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Re  .0124(3)  .0132(3)  .0167(2)  .0066(2)  -.00060(10)
   .00010(10)
  L1  .0187  .0187  .0182(7)  .0093(3)  .0  .0
  L2  .0196(5)  .0167(5)  .0219(5)  .0106(4)  .0001(4)  .0018(4)
  Br  .0195  .0174(5)  .0264(7)  .0098(3)  .0068  .0034(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Re Re . 2 2.6070(10)
  yes
  Re Re . 3 2.6070(10)
  yes
  Re Re . 7 3.7010(10)
  yes
  Re Re . 8 2.6267(6) yes
  Re Re . 9 2.6267(7) yes
  Re L1 . . 2.5190(10)
  yes
  Re L2 . . 2.5240(10)
  yes
  Re L2 . 2 2.521(2) yes
  Re L2 . 9 2.497(2) yes
  Re Br . 2 2.6040(10)
  yes
  L1 L1 . 7 6.192(3) yes
  L2 L2 . 7 6.149(3) yes
  L1 L2 . . 3.595(2) yes
  L1 L2 . 2 3.594(2) no
  L1 L2 . 3 3.594(2) no
  L1 L2 . 7 5.015(2) yes
  L1 L2 . 8 5.015(2) no
  L1 L2 . 9 5.015(2) no
  L2 L2 . 8 3.519(2) yes
  L2 L2 . 9 3.5180(10)
  no
  L2 L2 . 2 5.042(3) yes
  L2 L2 . 3 5.042(3) no
  Br Re . 3 2.6043(8) no
_cod_database_code 2006460