#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012174.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_2012174
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1101
_journal_page_last  1102
_publ_section_title
;
5-Nitro-2-nitromethyl-2H-1,2,3,4-tetrazole
;
_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
  'Vasiliev, Alexander D.'
  'Astachov, Alexander M.'
  'Golubtsova, Oksana A.'
  'Pekhotin, Konstantin V.'
  'Rogozin, Mark V.'
  'Kruglyakova, Ludmila A.'
  'Stepanov, Rudolf S.'
_chemical_formula_moiety  'C2 H2 N6 O4'
_chemical_formula_sum  'C2 H2 N6 O4'
_chemical_formula_weight  174.10
_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  9.213(3)
_cell_length_b  7.7610(10)
_cell_length_c  10.180(2)
_cell_angle_alpha  90
_cell_angle_beta  118.04(2)
_cell_angle_gamma  90
_cell_volume  642.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.800
_diffrn_ambient_temperature  293(2)
##  'w = 1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.0898P] where P=(Fo^2^+2Fc^2^)/3'
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  .78114(16)  .06306(16)  .14153(14)  .0380(3) Uani d . 1 . . N
  N1  .68669(16)  -.04660(17)  .16623(14)  .0401(3) Uani d . 1 . . N
  C5  .79818(19)  -.12610(19)  .28404(17)  .0396(4) Uani d . 1 . . C
  N4  .95226(16)  -.07072(18)  .33079(16)  .0461(4) Uani d . 1 . . N
  N3  .94009(16)  .05169(17)  .23875(16)  .0446(4) Uani d . 1 . . N
  N6  .75872(19)  -.26157(17)  .35885(16)  .0487(4) Uani d . 1 . . N
  O1  .61480(17)  -.30129(18)  .30911(16)  .0617(4) Uani d . 1 . . O
  O2  .87374(19)  -.3256(2)  .46669(17)  .0715(5) Uani d . 1 . . O
  C7  .7208(2)  .1880(2)  .02458(18)  .0441(4) Uani d . 1 . . C
  H1  .803(2)  .206(3)  -.009(2)  .054(5) Uiso d . 1 . . H
  H2  .615(3)  .156(3)  -.052(3)  .068(6) Uiso d . 1 . . H
  N8  .69709(16)  .35816(18)  .08235(16)  .0474(4) Uani d . 1 . . N
  O3  .7142(2)  .36613(18)  .20688(17)  .0666(4) Uani d . 1 . . O
  O4  .66258(18)  .47800(19)  -.00477(18)  .0713(5) 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
  N2  .0288(7)  .0396(7)  .0376(6)  -.0011(5)  .0089(5)  -.0008(5)
  N1  .0311(7)  .0424(7)  .0414(7)  -.0015(5)  .0125(5)  .0007(5)
  C5  .0354(9)  .0369(8)  .0421(8)  .0026(6)  .0146(6)  -.0017(6)
  N4  .0317(8)  .0453(7)  .0502(8)  .0033(5)  .0102(6)  .0033(6)
  N3  .0291(7)  .0464(8)  .0477(7)  -.0002(5)  .0093(6)  .0009(6)
  N6  .0532(10)  .0403(7)  .0522(8)  .0036(6)  .0244(7)  .0031(6)
  O1  .0534(9)  .0543(8)  .0789(9)  -.0096(6)  .0324(7)  .0009(6)
  O2  .0679(10)  .0717(9)  .0657(8)  .0097(7)  .0236(8)  .0290(7)
  C7  .0367(9)  .0489(9)  .0377(8)  -.0044(7)  .0100(7)  .0035(6)
  N8  .0320(8)  .0482(8)  .0577(9)  .0033(5)  .0175(6)  .0101(6)
  O3  .0801(11)  .0589(9)  .0695(9)  .0124(7)  .0423(8)  .0004(7)
  O4  .0572(9)  .0594(9)  .0924(11)  .0143(6)  .0311(8)  .0356(8)
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 N1 . 1.3230(19) ?
  N2 N3 . 1.330(2) ?
  N2 C7 . 1.430(2) ?
  N1 C5 . 1.310(2) ?
  C5 N4 . 1.338(2) ?
  C5 N6 . 1.441(2) ?
  N4 N3 . 1.302(2) ?
  N6 O1 . 1.216(2) ?
  N6 O2 . 1.217(2) ?
  C7 N8 . 1.503(2) ?
  C7 H1 .  .97(2) ?
  C7 H2 .  .95(2) ?
  N8 O3 . 1.203(2) ?
  N8 O4 . 1.2196(18) ?
_cod_database_code 2012174