#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200338.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_2200338
loop_
_publ_author_name
'Fronczek, Frank R.'
'Johnson, Rolanda J.'
'Strongin, Robert M.'
_publ_section_title
;
Trimethylsulfonium methanesulfonate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o447
_journal_page_last               o448
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H9 S 1+, C H3 O3 S 1-'
_chemical_formula_moiety         'C3 H9 S 1+, C H3 O3 S 1-'
_chemical_formula_sum            'C4 H12 O3 S2'
_chemical_formula_weight         172.26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6157(4)
_cell_length_b                   8.2419(4)
_cell_length_c                   7.5397(8)
_cell_measurement_temperature    120
_cell_volume                     783.96(9)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.459
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2200338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-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
S1 .67208(5) .2500 .27070(8) .0207(2) Uani d S 1 . . S
O1 .57403(15) .2500 .1667(2) .0272(5) Uani d S 1 . . O
O2 .68432(11) .10235(18) .37463(18) .0321(4) Uani d . 1 . . O
C1 .7765(2) .2500 .1161(4) .0259(6) Uani d S 1 . . C
H1A .844(3) .2500 .188(4) .039 Uiso d S 1 . . H
H1B .7715(17) .152(3) .050(3) .039 Uiso d . 1 . . H
S2 .51948(6) .7500 .30929(8) .0249(2) Uani d S 1 . . S
C2 .6201(2) .7500 .1426(4) .0285(7) Uani d S 1 . . C
H2A .582(3) .7500 .017(4) .043 Uiso d S 1 . . H
H2B .6628(17) .658(3) .165(3) .043 Uiso d . 1 . . H
C3 .43915(17) .5829(3) .2433(3) .0288(5) Uani d . 1 . . C
H3A .4185(17) .607(3) .123(3) .043 Uiso d . 1 . . H
H3B .3798(19) .582(3) .321(3) .043 Uiso d . 1 . . H
H3C .480(2) .490(3) .257(3) .043 Uiso d . 1 . . H
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
S1 .0226(3) .0211(3) .0183(3) .000 .0001(3) .000
O1 .0232(10) .0323(11) .0260(10) .000 -.0020(8) .000
O2 .0370(9) .0307(8) .0286(7) -.0008(7) -.0002(6) .0120(6)
C1 .0271(16) .0258(16) .0246(14) .000 .0044(12) .000
S2 .0235(4) .0318(4) .0196(3) .000 -.0010(3) .000
C2 .0212(14) .0309(17) .0335(16) .000 .0071(13) .000
C3 .0262(11) .0237(10) .0364(12) -.0011(9) .0046(9) .0030(10)
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
S1 O1 . 1.4646(19) y
S1 O2 . 1.4556(14) y
S1 O2 8_565 1.4556(14) ?
S1 C1 . 1.759(3) y
C1 H1A . 1.01(3) ?
C1 H1B . .95(2) ?
S2 C2 . 1.786(3) y
S2 C3 . 1.781(2) y
S2 C3 8_575 1.781(2) ?
C2 H2A . 1.06(3) ?
C2 H2B . .95(2) ?
C3 H3A . .97(2) ?
C3 H3B . .95(2) ?
C3 H3C . .92(3) ?