#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200291.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_2200291
loop_
_publ_author_name
'Bolte, Michael'
'Griesinger, Christian'
'Sakhaii, Peyman'
_publ_section_title
;
Pyridinium methylsulfonate: a pseudosymmetric structure
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o458
_journal_page_last               o460
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C5 H6 N1 1+, C1 H3 S1 O3 1-'
_chemical_formula_moiety         'C5 H6 N1 1+, C1 H3 S1 O3 1-'
_chemical_formula_sum            'C6 H9 N O3 S'
_chemical_formula_weight         175.20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0853(9)
_cell_length_b                   8.1425(7)
_cell_length_c                   8.4530(8)
_cell_measurement_temperature    173(2)
_cell_volume                     762.99(12)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.525
_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               2200291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
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 .70804(5) .74081(6) .20959(9) .02166(16) Uani d . 1 . . S
C1 .7775(2) .5471(3) .1911(4) .0328(6) Uani d . 1 . . C
H1A .7468 .4917 .0963 .049 Uiso calc R 1 . . H
H1B .7592 .4805 .2846 .049 Uiso calc R 1 . . H
H1C .8650 .5613 .1820 .049 Uiso calc R 1 . . H
O1 .57840(16) .7098(2) .2277(3) .0317(4) Uani d . 1 . . O
O2 .73535(19) .8309(3) .0654(2) .0302(5) Uani d . 1 . . O
O3 .75862(18) .8141(3) .3516(3) .0308(5) Uani d . 1 . . O
N1 .5102(2) .7336(3) .5372(3) .0270(6) Uani d . 1 . . N
H1 .5187 .7325 .4337 .032 Uiso calc R 1 . . H
C2 .5763(3) .6304(4) .6244(3) .0290(6) Uani d . 1 . . C
H2 .6307 .5565 .5747 .035 Uiso calc R 1 . . H
C3 .5652(3) .6318(4) .7865(3) .0312(7) Uani d . 1 . . C
H3 .6123 .5597 .8496 .037 Uiso calc R 1 . . H
C4 .4852(3) .7389(3) .8564(3) .0285(7) Uani d . 1 . . C
H4 .4768 .7414 .9683 .034 Uiso calc R 1 . . H
C5 .4171(3) .8426(4) .7628(3) .0281(6) Uani d . 1 . . C
H5 .3608 .9160 .8094 .034 Uiso calc R 1 . . H
C6 .4317(3) .8384(4) .6020(3) .0280(6) Uani d . 1 . . C
H6 .3861 .9100 .5365 .034 Uiso calc R 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 .0253(3) .0225(3) .0172(3) -.00016(18) -.0001(3) -.0007(3)
C1 .0459(15) .0268(12) .0258(13) .0061(10) -.0014(12) -.0016(12)
O1 .0294(9) .0437(10) .0221(10) -.0030(7) .0009(8) .0004(9)
O2 .0357(12) .0303(12) .0246(10) -.0016(8) .0014(8) .0069(8)
O3 .0369(13) .0326(13) .0231(10) -.0027(9) -.0031(8) -.0073(9)
N1 .0294(14) .0331(13) .0184(10) -.0015(10) .0031(9) -.0040(9)
C2 .0255(14) .0273(17) .0342(14) .0030(13) .0037(11) -.0026(11)
C3 .0326(16) .0291(17) .0318(14) -.0008(13) -.0064(12) .0067(11)
C4 .0326(16) .0358(18) .0172(13) -.0048(11) -.0009(12) -.0006(10)
C5 .0278(14) .0269(14) .0296(13) .0031(11) .0024(10) -.0024(10)
C6 .0233(14) .0339(16) .0269(12) .0005(11) -.0040(10) .0022(12)
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 O3 . 1.453(2) y
S1 O2 . 1.454(2) y
S1 O1 . 1.467(2) y
S1 C1 . 1.762(3) y
C1 H1A . .9800 ?
C1 H1B . .9800 ?
C1 H1C . .9800 ?
N1 C6 . 1.336(4) y
N1 C2 . 1.336(4) y
N1 H1 . .8800 ?
C2 C3 . 1.376(3) y
C2 H2 . .9500 ?
C3 C4 . 1.377(5) y
C3 H3 . .9500 ?
C4 C5 . 1.382(4) y
C4 H4 . .9500 ?
C5 C6 . 1.369(4) y
C5 H5 . .9500 ?
C6 H6 . .9500 ?