#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013150.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_2013150
loop_
_publ_author_name
'Shang Shan'
'Duan-Jun Xu'
'Chen-Hsiung Hung'
'Jing-Yun Wu'
'Michael Y. Chiang'
_publ_section_title
;
Benzaldehyde 2,4-dinitrophenylhydrazone
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o135
_journal_page_last               o136
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C13 H10 N4 O4'
_chemical_formula_moiety         'C13 H10 N4 O4'
_chemical_formula_sum            'C13 H10 N4 O4'
_chemical_formula_weight         286.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.596(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.290(3)
_cell_length_b                   6.825(3)
_cell_length_c                   14.3316(18)
_cell_measurement_temperature    298(2)
_cell_volume                     1298.6(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.464
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2013150
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'
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 1.01944(13) 0.1347(4) 0.25135(15) 0.1147(10) Uani d . 1 . . O
O2 1.03126(14) 0.1295(4) 0.39982(15) 0.1215(10) Uani d . 1 . . O
O3 0.74168(12) 0.0892(3) 0.57597(9) 0.0638(5) Uani d . 1 . . O
O4 0.59199(10) 0.0913(2) 0.51373(10) 0.0560(4) Uani d . 1 . . O
N1 0.98211(15) 0.1281(4) 0.32660(17) 0.0754(7) Uani d . 1 . . N
N2 0.68439(12) 0.0935(3) 0.50696(10) 0.0409(4) Uani d . 1 . . N
N3 0.56126(12) 0.0945(2) 0.33133(11) 0.0405(4) Uani d . 1 . . N
H3A 0.5301 0.0856 0.3824 0.049 Uiso calc R 1 . . H
N4 0.50861(12) 0.0994(2) 0.24659(11) 0.0415(4) Uani d . 1 . . N
C1 0.66282(13) 0.1039(3) 0.33295(13) 0.0368(5) Uani d . 1 . . C
C2 0.72528(14) 0.1011(3) 0.41597(12) 0.0363(5) Uani d . 1 . . C
C3 0.82919(14) 0.1075(3) 0.41344(14) 0.0440(5) Uani d . 1 . . C
H3 0.8688 0.1041 0.4686 0.053 Uiso calc R 1 . . H
C4 0.87289(15) 0.1188(3) 0.32939(15) 0.0482(6) Uani d . 1 . . C
C5 0.81507(15) 0.1264(3) 0.24646(14) 0.0499(6) Uani d . 1 . . C
H5 0.8460 0.1362 0.1897 0.060 Uiso calc R 1 . . H
C6 0.71319(15) 0.1193(3) 0.24841(14) 0.0456(5) Uani d . 1 . . C
H6 0.6752 0.1247 0.1923 0.055 Uiso calc R 1 . . H
C7 0.41286(14) 0.0933(3) 0.24870(13) 0.0403(5) Uani d . 1 . . C
H7 0.3826 0.0849 0.3058 0.048 Uiso calc R 1 . . H
C8 0.35017(14) 0.0992(3) 0.16234(13) 0.0385(5) Uani d . 1 . . C
C9 0.24624(15) 0.1026(3) 0.16693(15) 0.0461(5) Uani d . 1 . . C
H9 0.2171 0.0995 0.2247 0.055 Uiso calc R 1 . . H
C10 0.18576(17) 0.1104(3) 0.08584(17) 0.0559(6) Uani d . 1 . . C
H10 0.1160 0.1125 0.0891 0.067 Uiso calc R 1 . . H
C11 0.22892(19) 0.1150(3) 0.00054(17) 0.0591(6) Uani d . 1 . . C
H11 0.1882 0.1208 -0.0539 0.071 Uiso calc R 1 . . H
C12 0.33218(18) 0.1110(3) -0.00477(15) 0.0540(6) Uani d . 1 . . C
H12 0.3609 0.1132 -0.0627 0.065 Uiso calc R 1 . . H
C13 0.39282(15) 0.1038(3) 0.07551(14) 0.0452(5) Uani d . 1 . . C
H13 0.4625 0.1020 0.0717 0.054 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 0.0510(12) 0.211(3) 0.0847(14) -0.0010(15) 0.0302(11) 0.0121(16)
O2 0.0442(10) 0.235(3) 0.0837(14) -0.0131(15) -0.0099(10) 0.0204(17)
O3 0.0552(9) 0.1038(14) 0.0318(7) -0.0042(10) -0.0064(6) -0.0062(9)
O4 0.0403(8) 0.0852(12) 0.0430(8) -0.0009(9) 0.0077(6) -0.0002(8)
N1 0.0392(11) 0.117(2) 0.0709(14) -0.0012(12) 0.0078(10) 0.0095(15)
N2 0.0443(10) 0.0467(10) 0.0318(8) -0.0002(8) 0.0015(7) -0.0033(8)
N3 0.0378(9) 0.0525(11) 0.0310(8) -0.0024(9) 0.0002(6) 0.0025(8)
N4 0.0400(9) 0.0468(11) 0.0374(8) -0.0007(9) -0.0028(7) 0.0016(9)
C1 0.0365(10) 0.0374(11) 0.0363(10) 0.0000(10) -0.0004(8) 0.0001(10)
C2 0.0383(10) 0.0383(11) 0.0325(10) -0.0012(10) 0.0030(8) -0.0003(9)
C3 0.0408(11) 0.0507(13) 0.0399(11) -0.0012(11) -0.0042(8) -0.0004(11)
C4 0.0350(10) 0.0584(15) 0.0515(12) -0.0007(11) 0.0054(9) 0.0035(12)
C5 0.0439(12) 0.0664(16) 0.0401(11) 0.0005(11) 0.0109(9) 0.0034(11)
C6 0.0475(12) 0.0572(15) 0.0318(10) -0.0013(11) -0.0012(8) 0.0008(10)
C7 0.0396(11) 0.0437(12) 0.0377(10) -0.0013(10) 0.0035(8) 0.0030(10)
C8 0.0384(10) 0.0350(11) 0.0417(11) 0.0001(10) -0.0021(8) -0.0001(10)
C9 0.0405(11) 0.0482(13) 0.0495(12) 0.0008(11) 0.0008(9) -0.0016(11)
C10 0.0414(11) 0.0544(15) 0.0708(16) 0.0027(12) -0.0106(11) -0.0028(13)
C11 0.0663(15) 0.0547(15) 0.0539(13) 0.0056(13) -0.0237(11) -0.0007(12)
C12 0.0647(15) 0.0546(15) 0.0420(12) -0.0004(13) -0.0042(10) -0.0020(12)
C13 0.0412(11) 0.0495(13) 0.0448(11) 0.0010(11) 0.0004(9) 0.0011(11)
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 . 1.208(3) ?
O2 N1 . 1.211(3) ?
O3 N2 . 1.221(2) ?
O4 N2 . 1.236(2) ?
N1 C4 . 1.455(3) ?
N2 C2 . 1.436(2) ?
N3 C1 . 1.350(2) yes
N3 N4 . 1.374(2) yes
N3 H3A . 0.860 ?
N4 C7 . 1.275(2) yes
C1 C6 . 1.414(3) yes
C1 C2 . 1.420(3) yes
C2 C3 . 1.384(3) ?
C3 C4 . 1.363(3) ?
C3 H3 . 0.930 ?
C4 C5 . 1.387(3) ?
C5 C6 . 1.356(3) ?
C5 H5 . 0.930 ?
C6 H6 . 0.930 ?
C7 C8 . 1.461(3) yes
C7 H7 . 0.930 ?
C8 C9 . 1.386(3) ?
C8 C13 . 1.391(3) ?
C9 C10 . 1.384(3) ?
C9 H9 . 0.930 ?
C10 C11 . 1.374(4) ?
C10 H10 . 0.930 ?
C11 C12 . 1.378(3) ?
C11 H11 . 0.930 ?
C12 C13 . 1.375(3) ?
C12 H12 . 0.930 ?
C13 H13 . 0.930 ?