data_2200338
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o447
_journal_page_last  o448
_publ_section_title
;
Trimethylsulfonium methanesulfonate
;
loop_
_publ_author_name
  'Fronczek, Frank R.'
  'Johnson, Rolanda J.'
  'Strongin, Robert M.'
_chemical_formula_moiety  'C3 H9 S 1+, C H3 O3 S 1-'
_chemical_formula_sum  'C4 H12 O3 S2'
_chemical_formula_iupac  'C3 H9 S 1+, C H3 O3 S 1-'
_chemical_formula_weight  172.26
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
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'
_cell_length_a  12.6157(4)
_cell_length_b  8.2419(4)
_cell_length_c  7.5397(8)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  783.96(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  120
_exptl_crystal_density_diffrn  1.459
_diffrn_ambient_temperature  120
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) ?