#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
loop_
_publ_author_name
'Pinheiro, Carlos Bas\'ilio'
'Speziali, Nivaldo L\'ucio'
'Berger, Helmut'
_publ_section_title
;
Re~6~Se~7~Br~4~
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1178
_journal_page_last               1180
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Re6 (Se7 Br) Br3'
_chemical_formula_sum            'Br4 Re6 Se7'
_chemical_formula_weight         1989.556
_chemical_melting_point          1223
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_H-M   'R -3 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.827(4)
_cell_length_b                   9.827(4)
_cell_length_c                   31.658(6)
_cell_measurement_temperature    295(2)
_cell_volume                     2648(3)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    7.49
_refine_ls_R_factor_obs          .026
_refine_ls_wR_factor_obs         .037
_[local]_cod_chemical_formula_sum_orig 'Re6 Se7 Br4'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room Temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value '295 (K)'
was changed to '295' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

'_chemical_melting_point' value ' Approximately 1223 K' was changed to
'1223' - the value should be numeric and without a unit designator.

Adriana Da\<skevi\<c, 2011-06-17

;
_cod_database_code               2006460
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
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_
_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_
_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