#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/38/2013804.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_2013804
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  o33
_journal_page_last  o34
_publ_section_title
;
Hydrogen bonding in nitroaniline analogues: 4-nitrobenzaldehyde
hydrazone forms hydrogen bonded sheets of R^4^~4~(26) rings
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_[local]_cod_cif_authors_sg_H-M  'P c'
loop_
_publ_author_name
  'Glidewell, Christopher'
  'Low, John N.'
  'Skakle, Janet M. S.'
  'Wardell, James L.'
_chemical_formula_moiety  'C7 H7 N3 O2'
_chemical_formula_sum  'C7 H7 N3 O2'
_chemical_formula_iupac  'C7 H7 N3 O2'
_chemical_formula_weight  165.16
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
_cell_length_a  3.7070(2)
_cell_length_b  6.3963(3)
_cell_length_c  15.4047(10)
_cell_angle_alpha  90.00
_cell_angle_beta  95.064(2)
_cell_angle_gamma  90.00
_cell_volume  363.84(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.508
_diffrn_ambient_temperature  120(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
  C1 0.4362(7) 0.2888(5) 0.32040(19) 0.0193(6) Uani d . 1 . . C
  C2 0.4310(7) 0.1965(5) 0.40249(19) 0.0220(6) Uani d . 1 . . C
  C3 0.3088(8) 0.3066(5) 0.4712(2) 0.0216(6) Uani d . 1 . . C
  C4 0.1947(7) 0.5132(5) 0.4569(2) 0.0195(6) Uani d . 1 . . C
  C5 0.2066(7) 0.6112(5) 0.37713(19) 0.0221(6) Uani d . 1 . . C
  C6 0.3267(8) 0.4974(5) 0.30925(19) 0.0230(7) Uani d . 1 . . C
  C11 0.5515(7) 0.1757(5) 0.24483(19) 0.0220(6) Uani d . 1 . . C
  N4 0.0612(7) 0.6280(4) 0.52911(17) 0.0235(6) Uani d . 1 . . N
  N11 0.6376(7) -0.0166(4) 0.24894(16) 0.0245(6) Uani d . 1 . . N
  N12 0.7161(8) -0.1091(4) 0.17187(19) 0.0293(6) Uani d . 1 . . N
  O1 -0.0046(8) 0.8169(3) 0.51917(18) 0.0382(6) Uani d . 1 . . O
  O2 0.0131(6) 0.5344(4) 0.59654(15) 0.0310(6) Uani d . 1 . . O
  H2 0.5106 0.0595 0.4109 0.026 Uiso calc R 1 . . H
  H3 0.3024 0.2449 0.5257 0.026 Uiso calc R 1 . . H
  H5 0.1357 0.7499 0.3695 0.027 Uiso calc R 1 . . H
  H6 0.3351 0.5604 0.2551 0.028 Uiso calc R 1 . . H
  H11 0.5620 0.2466 0.1924 0.026 Uiso calc R 1 . . H
  H12A 0.7053 -0.0369 0.1246 0.035 Uiso calc R 1 . . H
  H12B 0.7759 -0.2390 0.1711 0.035 Uiso calc R 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
  C1 0.0157(14) 0.0191(15) 0.0229(14) -0.0021(11) -0.0005(11) -0.0015(12)
  C2 0.0211(16) 0.0191(14) 0.0256(15) -0.0005(12) 0.0010(13) 0.0015(12)
  C3 0.0237(15) 0.0209(15) 0.0198(13) -0.0030(12) 0.0003(11) 0.0019(12)
  C4 0.0178(14) 0.0190(13) 0.0216(13) -0.0019(11) 0.0011(11) -0.0034(12)
  C5 0.0236(16) 0.0190(13) 0.0234(16) -0.0009(13) -0.0003(12) -0.0008(12)
  C6 0.0276(16) 0.0206(14) 0.0203(14) -0.0017(12) -0.0007(12) 0.0023(12)
  C11 0.0232(16) 0.0234(14) 0.0194(14) -0.0030(13) 0.0016(12) 0.0016(12)
  N4 0.0233(14) 0.0237(13) 0.0234(13) -0.0014(10) 0.0012(11) -0.0021(12)
  N11 0.0262(13) 0.0226(13) 0.0250(14) 0.0009(11) 0.0043(11) -0.0025(11)
  N12 0.0377(16) 0.0235(14) 0.0270(13) 0.0025(11) 0.0049(11) -0.0036(11)
  O1 0.0588(17) 0.0232(11) 0.0337(12) 0.0065(12) 0.0109(12) -0.0036(10)
  O2 0.0422(14) 0.0289(11) 0.0228(11) 0.0001(10) 0.0076(10) -0.0001(10)
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
  C1 C2 . 1.397(4) y
  C2 C3 . 1.381(4) y
  C3 C4 . 1.399(4) y
  C4 C5 . 1.383(4) y
  C5 C6 . 1.380(4) y
  C6 C1 . 1.401(4) y
  C1 C11 . 1.466(4) y
  C11 N11 . 1.271(4) y
  N11 N12 . 1.380(4) y
  C4 N4 . 1.456(4) y
  N4 O1 . 1.239(3) y
  N4 O2 . 1.226(3) y
  C2 H2 . 0.93 no
  C3 H3 . 0.93 no
  C5 H5 . 0.93 no
  C6 H6 . 0.93 no
  C11 H11 . 0.93 no
  N12 H12A . 0.86 no
  N12 H12B . 0.86 no
_cod_database_code 2013804