#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008445.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_2008445
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  754
_journal_page_last  756
_publ_section_title
;
 Polysulfonylamines. CIX. 1,2,4-Triazolium di(methanesulfonyl)amidate
;
loop_
_publ_author_name
  'Moers, Oliver'
  'Wijaya, Karna'
  'Jones*, Peter G.'
  'Blaschette*, Armand'
_chemical_formula_moiety  '(C~2~H~4~N~3~)^+^ (C~2~H~6~NO~4~S~2~)^-^'
_chemical_formula_sum  'C4 H10 N4 O4 S2'
_chemical_formula_weight  242.28
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
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'
_cell_length_a  7.3239(14)
_cell_length_b  9.8199(14)
_cell_length_c  13.738(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  988.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  1.629
_diffrn_ambient_temperature  143(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
  N1  .48965(18)  .51212(13)  .68077(9)  .0197(3) Uani d . 1 . . N
  S1  .70079(5)  .48966(4)  .70798(3)  .01864(9) Uani d . 1 . . S
  O1  .70152(18)  .44923(13)  .80899(9)  .0305(3) Uani d . 1 . . O
  O2  .79162(16)  .39867(13)  .64136(10)  .0318(3) Uani d . 1 . . O
  C1  .8083(2)  .64929(15)  .70074(13)  .0277(3) Uani d . 1 . . C
  H1A  .7883  .6883  .6359  .033 Uiso calc R 1 . . H
  H1B  .9395  .6384  .7121  .033 Uiso calc R 1 . . H
  H1C  .7568  .7102  .7501  .033 Uiso calc R 1 . . H
  S2  .42393(4)  .53396(3)  .57093(3)  .01726(9) Uani d . 1 . . S
  O3  .23331(14)  .57005(12)  .57682(10)  .0281(3) Uani d . 1 . . O
  O4  .54007(15)  .62912(11)  .51883(8)  .0230(2) Uani d . 1 . . O
  C2  .4382(2)  .37634(16)  .51052(12)  .0243(3) Uani d . 1 . . C
  H2A  .3888  .3855  .4446  .029 Uiso calc R 1 . . H
  H2B  .3677  .3080  .5464  .029 Uiso calc R 1 . . H
  H2C  .5662  .3477  .5069  .029 Uiso calc R 1 . . H
  N2  .2311(2)  .46935(15)  .82344(11)  .0235(3) Uani d . 1 . . N
  H01  .287(3)  .478(2)  .7791(19)  .034(6) Uiso d . 1 . . H
  C4  .0605(2)  .5163(2)  .94079(15)  .0284(4) Uani d . 1 . . C
  H4  .000(3)  .560(2)  .9929(18)  .035(6) Uiso d . 1 . . H
  N3  .06427(18)  .37961(17)  .93148(11)  .0278(3) Uani d . 1 . . N
  H02  .005(3)  .324(2)  .9740(18)  .047(6) Uiso d . 1 . . H
  C3  .1736(2)  .35276(18)  .85749(14)  .0293(3) Uani d . 1 . . C
  H3  .203(3)  .278(2)  .8375(18)  .039(6) Uiso d . 1 . . H
  N4  .16105(19)  .57510(14)  .87568(11)  .0256(3) Uani d . 1 . . N
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
  N1  .0193(6)  .0239(6)  .0158(6)  -.0013(5)  .0009(4)  -.0007(5)
  S1  .02064(17)  .01683(16)  .01845(17)  .00041(12)  -.00195(15)  .00315(13)
  O1  .0397(7)  .0301(6)  .0216(6)  -.0041(5)  -.0071(5)  .0076(5)
  O2  .0284(6)  .0316(6)  .0354(7)  .0086(5)  -.0012(5)  -.0066(6)
  C1  .0273(7)  .0221(7)  .0337(9)  -.0070(5)  -.0069(7)  .0061(7)
  S2  .01817(16)  .01663(16)  .01697(15)  .00007(12)  -.00185(14)  -.00095(13)
  O3  .0204(5)  .0322(6)  .0317(6)  .0034(5)  -.0041(5)  -.0074(6)
  O4  .0274(6)  .0201(5)  .0214(5)  -.0033(4)  -.0035(4)  .0046(4)
  C2  .0311(8)  .0180(7)  .0238(7)  -.0018(6)  -.0007(6)  -.0046(6)
  N2  .0222(6)  .0293(7)  .0191(7)  -.0002(5)  .0033(5)  .0019(6)
  C4  .0211(8)  .0403(10)  .0238(8)  -.0014(7)  .0025(6)  -.0012(7)
  N3  .0238(6)  .0347(8)  .0250(6)  -.0105(6)  -.0045(5)  .0110(6)
  C3  .0305(8)  .0220(8)  .0354(9)  .0002(6)  -.0100(7)  -.0005(7)
  N4  .0242(6)  .0246(6)  .0280(7)  -.0006(6)  .0021(5)  -.0007(6)
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
  N1 S2 . 1.5984(14) ?
  N1 S1 . 1.6061(14) ?
  S1 O2 . 1.4416(13) ?
  S1 O1 . 1.4434(13) ?
  S1 C1 . 1.7568(15) ?
  S2 O3 . 1.4426(11) ?
  S2 O4 . 1.4522(11) ?
  S2 C2 . 1.7594(16) ?
  N2 C3 . 1.306(2) y
  N2 N4 . 1.362(2) y
  C4 N4 . 1.294(2) y
  C4 N3 . 1.349(2) y
  N3 C3 . 1.321(3) y