#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011476.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_2011476
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e474
_journal_page_last  e475
_publ_section_title
;
7-Nitroindazole
;
loop_
_publ_author_name
  "Ooms, Fr\'ed\'eric"
  'Norberg, Bernadette'
  'Isin, Emre M.'
  'Castagnoli, Neal Jr'
  'Van der Schyf, Cornelis J.'
  'Wouters, Johan'
_chemical_name_common  '7-nitroindazole'
_chemical_formula_moiety  'C7 H5 N3 O2'
_chemical_formula_sum  'C7 H5 N3 O2'
_chemical_formula_weight  163.14
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.0200(10)
_cell_length_b  9.6360(10)
_cell_length_c  14.5060(10)
_cell_angle_alpha  90.00
_cell_angle_beta  98.232(4)
_cell_angle_gamma  90.00
_cell_volume  694.46(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.560
_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
  C7  .4179(3)  .28020(14)  .04060(9)  .0407(3) Uani d . 1 . . C
  C6  .2458(3)  .33636(16)  .09695(11)  .0474(4) Uani d . 1 . . C
  H6  .1338  .4098  .0753  .057 Uiso calc R 1 . . H
  C5  .2390(3)  .28378(17)  .18587(11)  .0503(4) Uani d . 1 . . C
  H5  .1229  .3232  .2230  .060 Uiso calc R 1 . . H
  C4  .4001(3)  .17484(16)  .22000(10)  .0470(4) Uani d . 1 . . C
  H4  .3930  .1403  .2795  .056 Uiso calc R 1 . . H
  C3A  .5750(3)  .11678(15)  .16378(10)  .0418(3) Uani d . 1 . . C
  C3  .7637(3)  .00659(17)  .17263(11)  .0499(4) Uani d . 1 . . C
  H3  .8028  -.0486  .2254  .060 Uiso calc R 1 . . H
  N2  .8762(2)  -.00789(13)  .09720(9)  .0511(4) Uani d . 1 . . N
  N1  .7668(2)  .09196(12)  .03689(8)  .0447(3) Uani d . 1 . . N
  H1  .8091  .1041  -.0179  .054 Uiso calc R 1 . . H
  C1A  .5843(3)  .16938(14)  .07349(9)  .0384(3) Uani d . 1 . . C
  N8  .4260(3)  .33609(13)  -.05120(9)  .0500(3) Uani d . 1 . . N
  O9  .5911(3)  .28690(14)  -.09639(8)  .0706(4) Uani d . 1 . . O
  O10  .2714(3)  .43003(14)  -.08015(9)  .0680(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
  C7  .0403(7)  .0418(7)  .0409(7)  -.0041(5)  .0088(5)  -.0035(5)
  C6  .0426(7)  .0463(8)  .0543(8)  .0037(6)  .0109(6)  -.0070(6)
  C5  .0459(8)  .0571(9)  .0519(8)  .0004(7)  .0205(6)  -.0123(7)
  C4  .0475(8)  .0561(9)  .0402(7)  -.0043(6)  .0157(6)  -.0047(6)
  C3A  .0384(7)  .0456(7)  .0426(7)  -.0033(6)  .0100(5)  -.0038(6)
  C3  .0453(8)  .0523(8)  .0532(8)  .0037(6)  .0101(6)  .0029(7)
  N2  .0438(7)  .0503(7)  .0608(8)  .0064(5)  .0128(5)  -.0042(6)
  N1  .0421(6)  .0480(7)  .0470(6)  .0008(5)  .0169(5)  -.0066(5)
  C1A  .0340(6)  .0417(7)  .0415(7)  -.0054(5)  .0120(5)  -.0085(5)
  N8  .0553(7)  .0507(7)  .0449(7)  -.0056(6)  .0102(5)  -.0012(5)
  O9  .0865(9)  .0781(9)  .0549(7)  .0056(7)  .0357(6)  .0059(6)
  O10  .0755(8)  .0666(8)  .0594(7)  .0098(6)  .0011(6)  .0119(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
  C7 C6 . 1.3818(19) ?
  C7 C1A . 1.3970(19) ?
  C7 N8 . 1.4425(18) ?
  C6 C5 . 1.391(2) ?
  C6 H6 .  .9300 ?
  C5 C4 . 1.374(2) ?
  C5 H5 .  .9300 ?
  C4 C3A . 1.3975(19) ?
  C4 H4 .  .9300 ?
  C3A C1A . 1.4115(19) ?
  C3A C3 . 1.417(2) ?
  C3 N2 . 1.309(2) ?
  C3 H3 .  .9300 ?
  N2 N1 . 1.3620(18) ?
  N1 C1A . 1.3480(17) ?
  N1 H1 .  .8600 ?
  N8 O9 . 1.2234(17) ?
  N8 O10 . 1.2265(18) ?