#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012020.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_2012020
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  775
_journal_page_last  776
_publ_section_title
;
C-H...O hydrogen bond in (dicyanomethyl)ammonium p-toluenesulfonate
;
loop_
_publ_author_name
  'Steiner, Thomas'
_chemical_name_common  'aminomalononitrile p-toluenesulfonate'
_chemical_formula_moiety  'C3 H4 N3 + , C7 H7 O3 S - '
_chemical_formula_sum  'C10 H11 N3 O3 S'
_chemical_formula_weight  253.28
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21 /n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.604(9)
_cell_length_b  25.90(5)
_cell_length_c  8.427(12)
_cell_angle_alpha  90.00
_cell_angle_beta  96.40(14)
_cell_angle_gamma  90.00
_cell_volume  1216(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.384
_diffrn_ambient_temperature  293(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  .74752(8)  .190589(19)  .62961(5)  .03177(16) Uani d . 1 . . S
  O1  .7303(3)  .22032(6)  .77468(16)  .0393(4) Uani d . 1 . . O
  O2  .5660(3)  .20656(6)  .50249(17)  .0416(4) Uani d . 1 . . O
  O3  .9874(3)  .19285(6)  .58114(19)  .0421(4) Uani d . 1 . . O
  C1  .6888(4)  .12601(8)  .6734(2)  .0376(4) Uani d . 1 . . C
  C2  .4753(5)  .10355(10)  .6150(3)  .0555(6) Uani d . 1 . . C
  H2  .3612  .1220  .5491  .067 Uiso calc R 1 . . H
  C3  .4331(6)  .05303(12)  .6559(4)  .0701(8) Uani d . 1 . . C
  H3  .2887  .0377  .6162  .084 Uiso calc R 1 . . H
  C4  .5962(6)  .02478(11)  .7530(4)  .0649(8) Uani d . 1 . . C
  C5  .8057(6)  .04836(12)  .8096(4)  .0749(9) Uani d . 1 . . C
  H5  .9188  .0300  .8764  .090 Uiso calc R 1 . . H
  C6  .8552(5)  .09854(11)  .7707(3)  .0585(7) Uani d . 1 . . C
  H6 1.0002  .1137  .8102  .070 Uiso calc R 1 . . H
  C7  .5440(8)  -.03045(12)  .7971(5)  .1013(14) Uani d . 1 . . C
  H7A  .4951  -.0314  .9027  .152 Uiso calc R 1 . . H
  H7B  .6861  -.0510  .7942  .152 Uiso calc R 1 . . H
  H7C  .4177  -.0440  .7224  .152 Uiso calc R 1 . . H
  N1  .7754(3)  .23564(8) 1.2375(2)  .0358(4) Uani d . 1 . . N
  H1A  .705(5)  .2282(10) 1.326(3)  .043(6) Uiso d . 1 . . H
  H1B  .694(5)  .2636(11) 1.186(3)  .048(7) Uiso d . 1 . . H
  H1C  .932(5)  .2464(10) 1.261(3)  .057(8) Uiso d . 1 . . H
  N2  .3287(4)  .17136(10) 1.0170(3)  .0660(6) Uani d . 1 . . N
  N3  .9688(5)  .11085(11) 1.2746(4)  .0798(8) Uani d . 1 . . N
  C8  .7701(4)  .19072(9) 1.1300(2)  .0379(5) Uani d . 1 . . C
  H8  .856(4)  .2001(9) 1.043(3)  .040(6) Uiso d . 1 . . H
  C9  .5202(4)  .17894(10) 1.0673(3)  .0460(5) Uani d . 1 . . C
  C10  .8828(4)  .14550(10) 1.2127(3)  .0496(6) Uani d . 1 . . C
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  .0255(3)  .0428(3)  .0273(3)  -.00154(19)  .00438(18)  .00006(19)
  O1  .0380(8)  .0492(9)  .0310(7)  .0038(6)  .0044(6)  -.0028(6)
  O2  .0335(7)  .0597(9)  .0309(7)  -.0018(7)  .0001(6)  .0078(7)
  O3  .0287(7)  .0521(9)  .0473(9)  -.0057(6)  .0124(6)  -.0074(7)
  C1  .0336(10)  .0438(11)  .0366(10)  -.0024(9)  .0093(8)  -.0004(9)
  C2  .0423(13)  .0523(14)  .0703(17)  -.0081(11)  -.0010(12)  -.0042(12)
  C3  .0586(16)  .0594(17)  .095(2)  -.0210(14)  .0188(16)  -.0116(16)
  C4  .0734(19)  .0470(14)  .0802(19)  -.0018(13)  .0345(16)  .0030(13)
  C5  .077(2)  .0641(18)  .084(2)  .0066(16)  .0080(17)  .0273(16)
  C6  .0463(14)  .0603(16)  .0669(17)  -.0037(12)  -.0031(12)  .0178(13)
  C7  .130(3)  .0505(18)  .134(4)  -.009(2)  .060(3)  .005(2)
  N1  .0285(8)  .0471(10)  .0319(9)  -.0029(8)  .0032(7)  .0056(8)
  N2  .0430(12)  .0849(17)  .0677(15)  -.0143(12)  -.0043(11)  -.0044(13)
  N3  .0799(18)  .0658(16)  .091(2)  .0199(14)  -.0045(15)  .0053(15)
  C8  .0293(10)  .0544(13)  .0305(10)  -.0019(9)  .0057(8)  .0023(9)
  C9  .0399(12)  .0563(14)  .0413(12)  -.0063(10)  .0022(10)  -.0003(10)
  C10  .0437(13)  .0535(14)  .0514(14)  .0027(11)  .0043(11)  -.0025(11)
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 . 1.449(3) ?
  S1 O2 . 1.453(3) ?
  S1 O1 . 1.457(2) ?
  S1 C1 . 1.752(4) ?
  C1 C6 . 1.370(4) ?
  C1 C2 . 1.372(4) ?
  C2 C3 . 1.380(5) ?
  C2 H2 .  .9300 ?
  C3 C4 . 1.369(5) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.362(5) ?
  C4 C7 . 1.515(5) ?
  C5 C6 . 1.376(5) ?
  C5 H5 .  .9300 ?
  C6 H6 .  .9300 ?
  C7 H7A .  .9600 ?
  C7 H7B .  .9600 ?
  C7 H7C .  .9600 ?
  N1 C8 . 1.473(4) y
  N1 H1A .  .91(3) ?
  N1 H1B .  .93(3) ?
  N1 H1C .  .92(3) ?
  N2 C9 . 1.127(4) y
  N3 C10 . 1.120(4) y
  C8 C10 . 1.469(4) y
  C8 C9 . 1.473(4) y
  C8 H8 .  .95(3) ?