#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008114.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_2008114
loop_
_publ_author_name
'Omrani, Hedi'
'Welter, Richard'
'Vangelisti, Rene'
_publ_section_title
;
Potassium Tetrabromoaurate(III)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              13
_journal_page_last               14
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'K Au Br4'
_chemical_formula_moiety         'Au Br4 K'
_chemical_formula_sum            'Au Br4 K'
_chemical_formula_weight         555.71
_chemical_name_common            'Potassium bromoaurate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0306(10)
_cell_length_b                   6.6484(10)
_cell_length_c                   12.800(2)
_cell_measurement_temperature    293(2)
_cell_volume                     762.97(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.838
_exptl_crystal_density_meas      4.833
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_refinement_flags' value 'd' changed to 'D' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008114
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Au1 0 0 0 0.02609(18) Uani 2 D 1 S . Au
Au2 0.5 0 0 0.02917(19) Uani 2 D 1 S . Au
K 0.2128(4) 0.4492(6) 0.1813(3) 0.0528(9) Uani 1 D 1 . . K
Br1 -0.13341(19) 0.2934(2) 0.04766(12) 0.0463(4) Uani 1 D 1 . . Br
Br2 0.09492(19) -0.0538(3) 0.18234(11) 0.0442(4) Uani 1 D 1 . . Br
Br3 0.5056(2) 0.1517(3) 0.17070(13) 0.0604(5) Uani 1 D 1 . . Br
Br4 0.6635(2) -0.2664(3) 0.07207(13) 0.0516(4) Uani 1 D 1 . . Br
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
Au1 0.0299(4) 0.0258(4) 0.0234(3) 0.0000(3) 0.0066(2) 0.0007(3)
Au2 0.0284(4) 0.0286(4) 0.0312(4) 0.0057(4) 0.0067(3) 0.0015(4)
K 0.053(2) 0.046(2) 0.056(2) 0.0028(17) -0.0050(17) 0.0021(17)
Br1 0.0568(9) 0.0416(8) 0.0418(8) 0.0137(8) 0.0117(7) -0.0048(7)
Br2 0.0578(10) 0.0456(9) 0.0286(7) 0.0043(7) 0.0017(6) 0.0026(6)
Br3 0.0616(11) 0.0764(13) 0.0426(9) 0.0281(10) 0.0039(7) -0.0136(9)
Br4 0.0624(10) 0.0433(9) 0.0476(9) 0.0238(8) 0.0001(7) 0.0029(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Br1 . 2.4096(15) y
Au1 Br1 3 2.4096(15) n
Au1 Br2 . 2.4146(15) y
Au1 Br2 3 2.4146(15) n
Au1 K . 4.114(4) y
Au1 K 3 4.114(4) n
Au2 Br3 3_655 2.4016(17) n
Au2 Br3 . 2.4016(17) y
Au2 Br4 3_655 2.4172(15) n
Au2 Br4 . 2.4172(15) y
K Br3 2_655 3.274(4) y
K Br3 . 3.318(4) y
K Br1 3_565 3.395(4) y
K Br2 2 3.454(4) y
K Br2 1_565 3.472(4) y
K Br2 . 3.510(4) y
K Br4 2_655 3.525(4) y
K Br1 . 3.534(4) y
K Br4 3_655 3.756(4) y
Br1 K 3_565 3.395(4) n
Br2 K 2_545 3.454(4) n
Br2 K 1_545 3.472(4) n
Br3 K 2_645 3.274(4) n
Br4 K 2_645 3.525(4) n
Br4 K 3_655 3.756(4) n