#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202306.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_2202306
loop_
_publ_author_name
'Dan Bostr\"om'
'Maria Claus\'en'
'Malin Sandstr\"om'
'hexakisdimethylsulfoxidealuminium(III) trichloride'
_publ_section_title
;
Hexakis(dimethyl sulfoxide-\kO)aluminium(III) trichloride
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m934
_journal_page_last               m935
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Al (C2 H6 O1 S1)6] Cl3'
_chemical_formula_moiety         'C12 H36 Al O6 S6 3+ , 3Cl 1-'
_chemical_formula_sum            'C12 H36 Al Cl3 O6 S6'
_chemical_formula_weight         602.139
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.3760(6)
_cell_length_b                   10.3760(6)
_cell_length_c                   22.0210(12)
_cell_measurement_temperature    150
_cell_volume                     2053.2(2)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.461
_[local]_cod_cif_authors_sg_H-M  'R -3'
_[local]_cod_chemical_formula_sum_orig 'C12 H36 Al Cl3 O6 S6 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202306
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Cl1 0.0000 0.0000 0.0000 0.02766(17) Uani d S 1 . . Cl
Cl2 0.0000 0.0000 0.2509 0.03096(14) Uani d S 1 . . Cl
C1 0.24971(17) 0.24361(15) 0.12848(6) 0.0321(3) Uani d . 1 . . C
H1A 0.1855 0.1497 0.1093 0.039 Uiso d R 1 . . H
H1B 0.2216 0.2394 0.1703 0.039 Uiso d R 1 . . H
H1C 0.3508 0.2647 0.1262 0.039 Uiso d R 1 . . H
C2 0.30666(14) 0.37757(14) 0.01919(6) 0.0271(3) Uani d . 1 . . C
H2A 0.3154 0.4569 -0.0061 0.032 Uiso d R 1 . . H
H2B 0.2411 0.2837 0.0003 0.032 Uiso d R 1 . . H
H2C 0.4030 0.3874 0.0246 0.032 Uiso d R 1 . . H
S 0.23359(3) 0.38616(3) 0.090813(13) 0.01964(11) Uani d . 1 . . S
Al 0.3333 0.6667 0.1667 0.01667(17) Uani d S 1 . . Al
O 0.35982(9) 0.53114(9) 0.11850(4) 0.02161(18) Uani d . 1 . . O
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
Cl1 0.0216(3) 0.022 0.0398(4) 0.011 0.000 0.000
Cl2 0.0334(3) 0.033 0.0260(3) 0.017 0.000 0.000
C1 0.0406(7) 0.0220(6) 0.0334(7) 0.0154(5) 0.0013(5) 0.0055(5)
C2 0.0277(6) 0.0240(6) 0.0246(6) 0.0094(5) 0.0027(4) -0.0024(4)
S 0.01714(15) 0.01628(14) 0.02438(16) 0.00753(10) 0.00040(9) -0.00070(9)
Al 0.0149(2) 0.0149(2) 0.0201(4) 0.00747(11) 0.000 0.000
O 0.0181(4) 0.0184(4) 0.0278(4) 0.0088(3) -0.0010(3) -0.0051(3)
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
C1 S . 1.7751(13) y
C1 H1A . 0.9600 ?
C1 H1B . 0.9599 ?
C1 H1C . 0.9601 ?
C2 S . 1.7715(12) y
C2 H2A . 0.9600 ?
C2 H2B . 0.9599 ?
C2 H2C . 0.9600 ?
S O . 1.5427(8) y
Al O 3_565 1.8880(8) ?
Al O 15 1.8880(8) ?
Al O 2_665 1.8880(8) ?
Al O 14_455 1.8880(8) ?
Al O . 1.8880(8) y
Al O 13_565 1.8880(8) ?