#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012027.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_2012027
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  754
_journal_page_last  757
_publ_section_title
;
1-Methyl-4-nitraminopyridinium nitrate and 4-nitraminopyridinium
methanesulfonate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Zaleski, Jacek'
  'Daszkiewicz, Zdzis\/law'
  'Kyzio\/l, Janusz B.'
_chemical_formula_moiety  'C6 H8 N3 O2 + , N O3 -'
_chemical_formula_sum  'C6 H8 N4 O5'
_chemical_formula_iupac  'C6 H8 N3 O2 + , N O3 -'
_chemical_formula_weight  216.16
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.1080(10)
_cell_length_b  17.598(4)
_cell_length_c  7.2460(10)
_cell_angle_alpha  90
_cell_angle_beta  90.33(3)
_cell_angle_gamma  90
_cell_volume  906.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.584
_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
  N1  .41533(19)  .58830(7)  .25002(19)  .0417(3) Uani d . 1 . . N
  C2  .3782(2)  .66302(8)  .2501(2)  .0430(4) Uani d . 1 . . C
  C3  .5025(2)  .71522(8)  .1821(2)  .0415(3) Uani d . 1 . . C
  C4  .6729(2)  .68986(8)  .1098(2)  .0366(3) Uani d . 1 . . C
  C5  .7077(2)  .61148(9)  .1089(2)  .0439(4) Uani d . 1 . . C
  C6  .5790(2)  .56292(8)  .1795(2)  .0453(4) Uani d . 1 . . C
  N7  .81323(19)  .73406(7)  .0355(2)  .0443(3) Uani d . 1 . . N
  N8  .82239(19)  .81143(7)  .0425(2)  .0434(3) Uani d . 1 . . N
  O10  .95126(19)  .84000(7)  -.0420(2)  .0577(4) Uani d . 1 . . O
  O9  .7056(2)  .84584(7)  .1291(2)  .0704(5) Uani d . 1 . . O
  C11  .2770(3)  .53398(11)  .3242(4)  .0587(5) Uani d . 1 . . C
  N12 1.18647(18)  .62500(7)  -.1671(2)  .0434(3) Uani d . 1 . . N
  O13 1.3313(2)  .61432(7)  -.2549(2)  .0708(5) Uani d . 1 . . O
  O14 1.1052(2)  .57168(8)  -.0930(3)  .0787(5) Uani d . 1 . . O
  O15 1.12243(18)  .69110(7)  -.1524(2)  .0592(4) Uani d . 1 . . O
  H6  .597(3)  .5096(12)  .185(3)  .053(5) Uiso d . 1 . . H
  H2  .264(3)  .6786(11)  .303(3)  .048(5) Uiso d . 1 . . H
  H5  .817(3)  .5920(12)  .061(3)  .050(5) Uiso d . 1 . . H
  H3  .476(3)  .7653(11)  .189(3)  .049(5) Uiso d . 1 . . H
  H11A  .186(5)  .5225(19)  .241(5)  .116(11) Uiso d . 1 . . H
  H11B  .236(4)  .5499(18)  .438(4)  .101(10) Uiso d . 1 . . H
  H11C  .335(4)  .4870(19)  .324(4)  .101(9) Uiso d . 1 . . H
  H7  .918(3)  .7143(14)  -.026(3)  .075(7) 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
  N1  .0441(7)  .0308(6)  .0504(7)  .0002(5)  .0050(6)  -.0020(5)
  C2  .0401(7)  .0335(7)  .0557(9)  .0037(6)  .0090(7)  -.0033(6)
  C3  .0405(7)  .0287(6)  .0554(9)  .0045(5)  .0058(6)  -.0027(6)
  C4  .0357(7)  .0328(6)  .0414(7)  .0018(5)  .0005(5)  -.0031(5)
  C5  .0395(7)  .0354(7)  .0568(9)  .0080(6)  .0046(7)  -.0069(6)
  C6  .0491(9)  .0292(6)  .0576(10)  .0062(6)  .0028(7)  -.0043(6)
  N7  .0414(7)  .0335(6)  .0582(8)  .0021(5)  .0121(6)  -.0029(5)
  N8  .0416(7)  .0351(6)  .0537(8)  -.0005(5)  .0029(6)  -.0003(5)
  O10  .0548(7)  .0471(7)  .0714(8)  -.0068(6)  .0152(6)  .0083(6)
  O9  .0620(8)  .0356(6)  .1141(13)  -.0024(6)  .0335(8)  -.0149(7)
  C11  .0632(12)  .0376(9)  .0754(14)  -.0089(8)  .0174(11)  .0025(9)
  N12  .0365(6)  .0347(6)  .0591(8)  .0014(5)  .0070(6)  -.0003(6)
  O13  .0555(8)  .0398(6)  .1174(13)  .0049(5)  .0418(8)  .0006(7)
  O14  .0670(9)  .0476(7)  .1219(14)  .0046(6)  .0428(9)  .0229(8)
  O15  .0518(7)  .0361(6)  .0901(10)  .0057(5)  .0224(7)  -.0043(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 C2 . 1.341(2) ?
  N1 C6 . 1.350(2) ?
  N1 C11 . 1.475(2) ?
  C2 C3 . 1.369(2) ?
  C2 H2 .  .94(2) ?
  C3 C4 . 1.396(2) ?
  C3 H3 .  .90(2) ?
  C4 N7 . 1.377(2) y
  C4 C5 . 1.401(2) ?
  C5 C6 . 1.354(2) ?
  C5 H5 .  .92(2) ?
  C6 H6 .  .95(2) ?
  N7 N8 . 1.364(2) y
  N7 H7 .  .94(2) ?
  N8 O9 . 1.206(2) y
  N8 O10 . 1.214(2) y
  C11 H11A .  .90(3) ?
  C11 H11B .  .92(3) ?
  C11 H11C .  .93(3) ?
  N12 O14 . 1.227(2) ?
  N12 O13 . 1.227(2) ?
  N12 O15 . 1.254(2) ?