#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007122.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_2007122
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  441
_journal_page_last  442
_publ_section_title
;
2-(Nitroamino)pyridine
;
loop_
_publ_author_name
  "Angelova, Olyana"
  "Petrova, Rosica"
  "Atanasov, Vladimir"
_chemical_formula_moiety  "C5 H5 N3 O2"
_chemical_formula_sum  "C5 H5 N3 O2"
_chemical_formula_weight  139.11
_chemical_melting_point  190
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'I 2/a'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2+x,-y,+z
  1/2+x,1/2+y,1/2+z
  +x,1/2-y,1/2+z
  -x,-y,-z
  1/2-x,+y,-z
  1/2-x,1/2-y,1/2-z
  -x,1/2+y,1/2-z
_cell_length_a  18.331(4)
_cell_length_b  3.678(3)
_cell_length_c  17.0520(10)
_cell_angle_alpha  90
_cell_angle_beta  98.43(2)
_cell_angle_gamma  90
_cell_volume  1137.3(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  292
_exptl_crystal_density_diffrn  1.624
_diffrn_ambient_temperature  292
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_calc_attached_atom
  O1  .41131(6)  -.1925(4)  .15292(7)  .0545(3) Uani ? ?
  O2  .31355(7)  .0426(4)  .08584(7)  .0601(3) Uani ? ?
  N1  .31503(6)  .0694(3)  .34356(6)  .0311(2) Uani ? ?
  N2  .32041(6)  .0516(4)  .21382(6)  .0342(3) Uani ? ?
  N3  .35095(7)  -.0373(4)  .14993(7)  .0378(3) Uani ? ?
  C2  .35668(7)  -.0279(3)  .28721(7)  .0281(3) Uani ? ?
  C3  .42603(7)  -.1823(4)  .31444(8)  .0339(3) Uani ? ?
  C4  .44784(8)  -.2285(4)  .39414(9)  .0391(3) Uani ? ?
  C5  .40256(8)  -.1269(4)  .44970(9)  .0412(4) Uani ? ?
  C6  .33611(8)  .0230(5)  .42173(8)  .0375(3) Uani ? ?
  H3  .4575  -.2528  .2776  .0506 Uiso calc C3
  H4  .4945  -.3336  .4125  .0506 Uiso calc C4
  H5  .4176  -.1612  .5049  .0506 Uiso calc C5
  H6  .3041  .0963  .4580  .0506 Uiso calc C6
  HN1  .2720(10)
  .200(7)  .3230(10)
  .0506 Uiso ? N1
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
  O1  .0408(5)  .0810(8)  .0451(5)  .0192(5)  .0173(4)  -.0055(6)
  O2  .0576(6)  .0954(9)  .0285(5)  .0234(6)  .0106(4)  .0051(6)
  N1  .0286(4)  .0373(5)  .0284(5)  .0015(4)  .0073(4)  -.0005(5)
  N2  .0321(5)  .0451(6)  .0271(5)  .0062(5)  .0104(4)  .0000(5)
  N3  .0356(5)  .0476(6)  .0323(5)  .0034(5)  .0124(4)  -.0004(5)
  C2  .0282(5)  .0277(5)  .0295(5)  -.0015(4)  .0082(4)  -.0005(5)
  C3  .0293(5)  .0346(6)  .0385(7)  .0022(5)  .0067(5)  -.0004(6)
  C4  .0337(6)  .0386(7)  .0437(7)  .0033(6)  .0009(5)  .0052(6)
  C5  .0434(7)  .0455(8)  .0336(6)  -.0016(6)  .0021(5)  .0056(6)
  C6  .0404(6)  .0453(7)  .0283(6)  -.0024(6)  .0093(5)  -.0008(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 N3 . 1 1.239(2) yes
  O2 N3 . 1 1.237(2) yes
  N1 C2 . 1 1.360(2) yes
  N1 C6 . 1 1.343(2) yes
  N1 HN1 . 1  .94(2) no
  N2 N3 . 1 1.336(2) yes
  N2 C2 . 1 1.360(2) yes
  C2 C3 . 1 1.407(2) yes
  C3 C4 . 1 1.370(2) yes
  C3 H3 . 1  .950 no
  C4 C5 . 1 1.399(2) yes
  C4 H4 . 1  .949 no
  C5 C6 . 1 1.358(2) yes
  C5 H5 . 1  .950 no
  C6 H6 . 1  .951 no