#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011750.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_2011750
loop_
_publ_author_name
'Figgis, Brian N.'
'Sobolev, Alexandre N.'
_publ_section_title
;
 Cs~3~CoCl~5~ at 10 K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              139
_journal_page_last               140
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Cs3 CoCl5 '
_chemical_formula_sum            'Cl5 Co Cs3'
_chemical_formula_weight         634.91
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.0793(3)
_cell_length_b                   9.0793(3)
_cell_length_c                   14.4862(8)
_cell_measurement_temperature    10(2)
_cell_volume                     1194.15(9)
_diffrn_ambient_temperature      10(2)
_exptl_crystal_density_diffrn    3.532
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_database_code               2011750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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
Co .0000 .5000 .2500 .00387(6) Uani d S 1 . . Co
Cs1 .0000 .0000 .2500 .00418(3) Uani d S 1 . . Cs
Cs2 .662190(10) 1.162190(10) .0000 .00356(3) Uani d S 1 . . Cs
Cl1 .0000 .0000 .0000 .00598(10) Uani d S 1 . . Cl
Cl2 .14216(3) .64216(3) .15710(3) .00616(6) Uani d S 1 . . Cl
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
Co .00426(8) .00426(8) .00309(12) .000 .000 .000
Cs1 .00441(4) .00441(4) .00370(5) .000 .000 .000
Cs2 .00359(3) .00359(3) .00349(4) -.00005(3) .000 .000
Cl1 .00554(14) .00554(14) .0069(2) .000 .000 .000
Cl2 .00649(8) .00649(8) .00552(11) -.00122(9) .00082(7) .00082(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
Co Cl2 2_565 2.2679(4) ?
Co Cl2 28 2.2679(4) ?
Co Cl2 27_455 2.2679(4) ?
Co Cl2 . 2.2679(4) ?
Co Cs2 9_445 4.17763(18) ?
Co Cs2 19_465 4.17763(19) ?
Co Cs2 3_655 4.17763(19) ?
Co Cs2 25_565 4.17763(19) ?
Cs1 Cl1 5 3.6215(2) ?
Cs1 Cl1 . 3.6215(2) ?
Cs1 Cl2 4_455 3.7460(3) ?
Cs1 Cl2 27_455 3.7460(3) ?
Cs1 Cl2 28_545 3.7460(3) ?
Cs1 Cl2 3_655 3.7460(3) ?
Cs1 Cl2 25 3.7460(3) ?
Cs1 Cl2 1_545 3.7460(3) ?
Cs1 Cl2 26_445 3.7460(3) ?
Cs1 Cl2 2_565 3.7460(3) ?
Cs1 Cs2 3_645 4.96901(17) ?
Cs1 Cs2 11_645 4.96901(17) ?
Cs2 Cl2 2_675 3.3896(4) ?
Cs2 Cl2 17_675 3.3896(4) ?
Cs2 Cl1 1_665 3.40227(12) ?
Cs2 Cl1 13_564 3.40227(13) ?
Cs2 Cl2 19_565 3.5844(4) ?
Cs2 Cl2 20_665 3.5844(4) ?
Cs2 Cl2 4_565 3.5844(4) ?
Cs2 Cl2 3_665 3.5844(4) ?
Cs2 Cs2 17_675 4.1651(3) ?
Cs2 Co 9_554 4.17763(18) ?
Cs2 Co 25_565 4.17763(18) ?
Cs2 Cs2 19_575 4.81154(17) ?
Cl1 Cs2 19_465 3.40227(12) ?
Cl1 Cs2 3_645 3.40227(12) ?
Cl1 Cs2 17_665 3.40227(12) ?
Cl1 Cs2 1_445 3.40227(12) ?
Cl1 Cs1 17 3.6215(2) ?
Cl2 Cs2 17_675 3.3896(4) ?
Cl2 Cs2 3_655 3.5844(4) ?
Cl2 Cs2 19_465 3.5844(4) ?
Cl2 Cs1 1_565 3.7460(3) ?
Cl2 Cs1 25 3.7460(3) ?