#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202220.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_2202220
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o838
_journal_page_last  o840
_publ_section_title
;
Isobutyraldehyde 2,4-dinitrophenylhydrazone
;
_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
  'Shang Shan'
  'Duan-Jun Xu'
  'Wei-Xiao Hu'
_chemical_formula_moiety  'C10 H12 N4 O4'
_chemical_formula_sum  'C10 H12 N4 O4'
_chemical_formula_iupac  'C10 H12 N4 O4'
_chemical_formula_weight  252.24
_chemical_melting_point  '186-187 \%C'
_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  7.0514(10)
_cell_length_b  7.3862(12)
_cell_length_c  23.6459(16)
_cell_angle_alpha  90.00
_cell_angle_beta  92.372(13)
_cell_angle_gamma  90.00
_cell_volume  1230.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.362
_diffrn_ambient_temperature  298(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
  O1 0.0950(2) 0.9175(3) 0.45718(7) 0.0621(5) Uani d . 1 . . O
  O2 0.2090(3) 0.8964(3) 0.37445(7) 0.0790(7) Uani d . 1 . . O
  O3 0.8037(3) 0.6397(3) 0.34322(8) 0.0821(7) Uani d . 1 . . O
  O4 0.9771(3) 0.5301(3) 0.41206(8) 0.0728(6) Uani d . 1 . . O
  N1 0.2230(3) 0.8747(3) 0.42553(8) 0.0495(5) Uani d . 1 . . N
  N2 0.8348(3) 0.6090(3) 0.39334(9) 0.0568(5) Uani d . 1 . . N
  N3 0.3009(3) 0.8305(3) 0.54811(7) 0.0463(5) Uani d . 1 . . N
  H3 0.1907 0.8703 0.5373 0.056 Uiso calc R 1 . . H
  N4 0.3519(3) 0.8173(3) 0.60526(8) 0.0546(5) Uani d . 1 . . N
  C1 0.4268(3) 0.7801(3) 0.50982(8) 0.0404(5) Uani d . 1 . . C
  C2 0.3952(3) 0.7962(3) 0.45034(8) 0.0409(5) Uani d . 1 . . C
  C3 0.5280(3) 0.7400(3) 0.41259(9) 0.0440(5) Uani d . 1 . . C
  H3A 0.5036 0.7509 0.3738 0.053 Uiso calc R 1 . . H
  C4 0.6952(3) 0.6685(3) 0.43314(9) 0.0463(5) Uani d . 1 . . C
  C5 0.7346(3) 0.6518(3) 0.49129(9) 0.0486(6) Uani d . 1 . . C
  H5 0.8496 0.6030 0.5046 0.058 Uiso calc R 1 . . H
  C6 0.6047(3) 0.7071(3) 0.52833(9) 0.0474(5) Uani d . 1 . . C
  H6 0.6331 0.6969 0.5670 0.057 Uiso calc R 1 . . H
  C7 0.2288(4) 0.8699(4) 0.63867(10) 0.0636(7) Uani d . 1 . . C
  H7 0.1126 0.9110 0.6237 0.076 Uiso calc R 1 . . H
  C8 0.2621(5) 0.8688(5) 0.70176(11) 0.0871(10) Uani d . 1 . . C
  H8 0.2619 0.9960 0.7135 0.104 Uiso calc R 1 . . H
  C9 0.0978(7) 0.7834(7) 0.72861(14) 0.1354(18) Uani d . 1 . . C
  H9A 0.1186 0.7841 0.7690 0.203 Uiso calc R 1 . . H
  H9B 0.0841 0.6608 0.7156 0.203 Uiso calc R 1 . . H
  H9C -0.0155 0.8501 0.7186 0.203 Uiso calc R 1 . . H
  C10 0.4528(6) 0.7967(7) 0.71953(13) 0.1278(17) Uani d . 1 . . C
  H10A 0.5490 0.8631 0.7008 0.192 Uiso calc R 1 . . H
  H10B 0.4602 0.6710 0.7095 0.192 Uiso calc R 1 . . H
  H10C 0.4721 0.8095 0.7598 0.192 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
  O1 0.0475(9) 0.0875(14) 0.0515(9) 0.0158(9) 0.0029(8) -0.0060(9)
  O2 0.0671(12) 0.1269(19) 0.0427(9) 0.0267(12) -0.0032(8) 0.0078(10)
  O3 0.0791(14) 0.1139(18) 0.0545(11) 0.0270(12) 0.0190(10) 0.0046(11)
  O4 0.0550(10) 0.0827(14) 0.0813(13) 0.0209(10) 0.0109(9) -0.0031(11)
  N1 0.0456(10) 0.0580(13) 0.0445(10) 0.0024(9) -0.0022(9) -0.0009(9)
  N2 0.0532(12) 0.0589(14) 0.0589(12) 0.0048(10) 0.0113(10) -0.0029(10)
  N3 0.0443(10) 0.0566(12) 0.0381(9) 0.0032(9) 0.0025(8) 0.0012(8)
  N4 0.0592(12) 0.0647(14) 0.0400(10) 0.0041(10) 0.0031(9) 0.0007(9)
  C1 0.0441(11) 0.0359(12) 0.0413(10) -0.0072(9) 0.0031(9) 0.0000(9)
  C2 0.0399(11) 0.0398(12) 0.0429(11) -0.0020(9) 0.0006(9) 0.0009(9)
  C3 0.0477(12) 0.0431(13) 0.0414(11) -0.0044(10) 0.0032(9) -0.0007(9)
  C4 0.0452(12) 0.0446(13) 0.0495(12) -0.0006(10) 0.0089(10) 0.0000(10)
  C5 0.0431(12) 0.0473(14) 0.0553(13) 0.0037(10) -0.0012(10) 0.0036(10)
  C6 0.0490(12) 0.0508(14) 0.0419(11) -0.0018(11) -0.0029(10) 0.0032(10)
  C7 0.0700(17) 0.076(2) 0.0448(13) 0.0132(14) 0.0061(12) 0.0041(13)
  C8 0.105(2) 0.112(3) 0.0452(14) 0.024(2) 0.0097(16) 0.0015(16)
  C9 0.178(4) 0.162(4) 0.070(2) 0.025(4) 0.058(3) 0.019(2)
  C10 0.147(4) 0.181(5) 0.0531(18) 0.041(3) -0.023(2) 0.007(2)
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
  O1 N1 . 1.238(2) ?
  O2 N1 . 1.218(2) ?
  O3 N2 . 1.218(3) ?
  O4 N2 . 1.227(3) ?
  N1 C2 . 1.447(3) ?
  N2 C4 . 1.458(3) ?
  N3 C1 . 1.346(3) y
  N3 N4 . 1.387(2) y
  N3 H3 . 0.860 ?
  N4 C7 . 1.259(3) y
  C1 C6 . 1.418(3) y
  C1 C2 . 1.420(3) y
  C2 C3 . 1.384(3) y
  C3 C4 . 1.363(3) y
  C3 H3A . 0.930 ?
  C4 C5 . 1.397(3) y
  C5 C6 . 1.356(3) y
  C5 H5 . 0.930 ?
  C6 H6 . 0.930 ?
  C7 C8 . 1.501(3) y
  C7 H7 . 0.930 ?
  C8 C9 . 1.485(5) y
  C8 C10 . 1.490(5) y
  C8 H8 . 0.980 ?
  C9 H9A . 0.960 ?
  C9 H9B . 0.960 ?
  C9 H9C . 0.960 ?
  C10 H10A . 0.960 ?
  C10 H10B . 0.960 ?
  C10 H10C . 0.960 ?
_cod_database_code 2202220