#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011186.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_2011186
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  999
_journal_page_last  1000
_publ_section_title
;
3-Nitro-1-nitromethyl-1H-1,2,4-triazole
;
loop_
_publ_author_name
  'Vasiliev, Alexander D.'
  'Astachov, Alexander M.'
  'Golubtsova, Oksana A.'
  'Kruglyakova, Ludmila A.'
  'Stepanov, Rudolf S.'
_chemical_name_common  '3-Nitro-1,2,4-triazolyl-1-nitromethane'
_chemical_formula_moiety  'C3 H3 N5 O4'
_chemical_formula_sum  'C3 H3 N5 O4'
_chemical_formula_weight  173.10
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
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  6.6305(4)
_cell_length_b  9.2888(3)
_cell_length_c  10.9828(6)
_cell_angle_alpha  90.00
_cell_angle_beta  104.837(5)
_cell_angle_gamma  90.00
_cell_volume  653.87(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.758
_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
  N2  .01891(17)  .18566(12)  .05048(11)  .0333(3) Uani d . 1 . . N
  N1  .14659(17)  .15240(11)  .16441(11)  .0315(3) Uani d . 1 . . N
  N4  -.01845(19)  .34469(13)  .19974(12)  .0432(3) Uani d . 1 . . N
  O3  .48807(18)  .22243(13)  .10386(13)  .0612(4) Uani d . 1 . . O
  C3  -.0729(2)  .29980(14)  .08001(13)  .0322(3) Uani d . 1 . . C
  N8  .48470(18)  .09794(13)  .13424(11)  .0391(3) Uani d . 1 . . N
  N6  -.22771(18)  .37542(13)  -.01595(12)  .0408(3) Uani d . 1 . . N
  O1  -.3053(2)  .31141(14)  -.11321(12)  .0633(4) Uani d . 1 . . O
  C7  .2991(2)  .04162(15)  .17534(15)  .0361(3) Uani d . 1 . . C
  O4  .62109(18)  .01055(14)  .13497(12)  .0610(4) Uani d . 1 . . O
  O2  -.2692(2)  .49800(12)  .00697(13)  .0647(4) Uani d . 1 . . O
  C5  .1219(2)  .24805(16)  .25091(15)  .0410(4) Uani d . 1 . . C
  H1  .352(2)  .0150(17)  .2643(17)  .040(4) Uiso d . 1 . . H
  H2  .249(2)  -.0362(18)  .1221(17)  .044(4) Uiso d . 1 . . H
  H3  .198(3)  .2389(18)  .3351(19)  .054(5) 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
  N2  .0333(6)  .0325(6)  .0332(6)  -.0001(4)  .0071(5)  -.0012(4)
  N1  .0298(6)  .0317(5)  .0323(6)  -.0020(4)  .0068(5)  -.0002(4)
  N4  .0420(7)  .0447(7)  .0432(7)  .0022(5)  .0113(6)  -.0113(5)
  O3  .0474(7)  .0528(7)  .0893(10)  .0006(5)  .0284(6)  .0266(6)
  C3  .0302(6)  .0301(6)  .0374(7)  -.0034(5)  .0107(6)  -.0007(5)
  N8  .0339(6)  .0460(7)  .0365(7)  .0057(5)  .0075(5)  .0034(5)
  N6  .0392(6)  .0372(6)  .0474(8)  .0030(5)  .0137(6)  .0055(5)
  O1  .0709(8)  .0650(8)  .0438(7)  .0172(6)  -.0039(6)  .0025(6)
  C7  .0356(7)  .0302(6)  .0417(8)  .0001(5)  .0083(6)  .0029(6)
  O4  .0487(7)  .0706(8)  .0662(8)  .0238(6)  .0191(6)  .0033(6)
  O2  .0678(8)  .0385(6)  .0856(10)  .0178(5)  .0156(7)  .0051(6)
  C5  .0411(8)  .0471(8)  .0344(8)  -.0003(6)  .0088(7)  -.0074(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
  N2 C3 . 1.3043(17) ?
  N2 N1 . 1.3547(17) ?
  N1 C5 . 1.3410(18) ?
  N1 C7 . 1.4261(17) y
  N4 C5 . 1.311(2) ?
  N4 C3 . 1.3380(18) ?
  O3 N8 . 1.2053(16) ?
  C3 N6 . 1.4503(19) ?
  N8 O4 . 1.2138(15) ?
  N8 C7 . 1.5088(18) y
  N6 O2 . 1.2129(17) ?
  N6 O1 . 1.2157(17) ?
  C7 H1 .  .981(18) ?
  C7 H2 .  .936(17) ?
  C5 H3 .  .94(2) ?