#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$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
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m934
_journal_page_last  m935
_publ_section_title
;
Hexakis(dimethyl sulfoxide-\kO)aluminium(III) trichloride
;
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_[local]_cod_cif_authors_sg_H-M  'R -3'
loop_
_publ_author_name
  'Dan Bostr\"om'
  "Maria Claus\'en"
  'Malin Sandstr\"om'
  'hexakisdimethylsulfoxidealuminium(III) trichloride'
_chemical_formula_moiety  'C12 H36 Al O6 S6 3+ , 3Cl 1-'
_chemical_formula_sum            'C12 H36 Al Cl3 O6 S6'
_[local]_cod_chemical_formula_sum_orig 'C12 H36 Al Cl3 O6 S6 '
_chemical_formula_iupac  '[Al (C2 H6 O1 S1)6] Cl3'
_chemical_formula_weight  602.139
_symmetry_cell_setting  'trigonal'
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'
_cell_length_a  10.3760(6)
_cell_length_b  10.3760(6)
_cell_length_c  22.0210(12)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  2053.2(2)
_cell_formula_units_Z  3
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.461
_diffrn_ambient_temperature  150
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) ?
_cod_database_code 2202306