#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008439.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_2008439
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  830
_journal_page_last  832
_publ_section_title
;
4-Nitramino-1,2,4-triazole
;
loop_
_publ_author_name
  'Vasiliev, Alexander D.'
  'Astachov, Alexander M.'
  'Stepanov, Rudolf S.'
  'Kirik, Sergei D.'
_chemical_name_common  4-NRTZ
_chemical_formula_moiety  'C2 H3 N5 O2'
_chemical_formula_sum  'C2 H3 N5 O2'
_chemical_formula_weight  129.09
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  9.2989(7)
_cell_length_b  14.0570(10)
_cell_length_c  3.6066(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  471.44(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.819
_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  .38950(15)  .46589(10)  .4545(4)  .0319(4) Uani d . 1 . . N
  N2  .51508(14)  .43392(9)  .3050(5)  .0288(4) Uani d . 1 . . N
  H2  .597(2)  .4765(17)  .270(8)  .053(6) Uiso d . 1 . . H
  C3  .50444(17)  .34618(12)  .1873(4)  .0264(4) Uani d . 1 . . C
  H3  .572(2)  .3132(13)  .062(6)  .033(5) Uiso d . 1 . . H
  N4  .36918(14)  .31895(8)  .2603(4)  .0226(3) Uani d . 1 . . N
  C5  .30232(17)  .39404(11)  .4226(5)  .0270(4) Uani d . 1 . . C
  H5  .205(2)  .3920(13)  .512(6)  .026(4) Uiso d . 1 . . H
  N6  .29342(14)  .23698(9)  .1512(4)  .0293(4) Uani d . 1 . . N
  N7  .36050(14)  .15957(9)  .2640(4)  .0264(3) Uani d . 1 . . N
  O1  .29489(13)  .08376(8)  .1870(4)  .0379(4) Uani d . 1 . . O
  O2  .47673(13)  .15993(9)  .4296(4)  .0411(4) Uani d . 1 . . O
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  .0256(7)  .0262(6)  .0437(8)  .0007(5)  .0018(7)  -.0034(6)
  N2  .0182(6)  .0264(7)  .0418(8)  -.0022(5)  .0001(7)  .0026(6)
  C3  .0193(8)  .0252(8)  .0346(8)  .0018(6)  .0046(7)  -.0007(7)
  N4  .0170(6)  .0185(6)  .0322(7)  -.0002(4)  -.0017(6)  -.0006(5)
  C5  .0201(8)  .0245(7)  .0363(8)  .0010(6)  .0014(8)  .0017(6)
  N6  .0218(7)  .0196(6)  .0465(8)  .0008(5)  -.0092(7)  -.0012(5)
  N7  .0184(7)  .0224(6)  .0383(7)  .0002(5)  .0001(6)  -.0003(6)
  O1  .0282(6)  .0181(5)  .0672(9)  -.0017(4)  -.0026(7)  -.0034(5)
  O2  .0240(6)  .0324(6)  .0670(8)  .0033(5)  -.0165(7)  .0061(7)
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 C5 . 1.300(2) y
  N1 N2 . 1.362(2) y
  N2 C3 . 1.308(2) y
  N2 H2 .  .98(2) y
  C3 N4 . 1.341(2) y
  C3 H3 .  .90(2) y
  N4 C5 . 1.358(2) y
  N4 N6 . 1.4066(16) y
  C5 H5 .  .96(2) y
  N6 N7 . 1.3186(18) y
  N7 O2 . 1.2348(19) y
  N7 O1 . 1.2590(17) y