#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013815.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_2013815
loop_
_publ_author_name
'Baughman, Russell G.'
'Martin, Kenneth L.'
'Singh, Rajendra K.'
'Stoffer, James O.'
_publ_section_title
;
2,4-Dinitrophenylhydrazones of 2,4-dihydroxybenzaldehyde,
2,4-dihydroxyacetophenone and 2,4-dihydroxybenzophenone
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o103
_journal_page_last               o106
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H14 N4 O6 , C4 H9 N O'
_chemical_formula_moiety         'C19 H14 N4 O6 , C4 H9 N O'
_chemical_formula_sum            'C23 H23 N5 O7'
_chemical_formula_weight         481.46
_chemical_name_common
;
4-{[(2,4-dinitrophenyl)hydrazono]phenylmethyl}benzene-1,3-diol
N,N-dimethylacetamide solvate
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.380(10)
_cell_angle_beta                 95.800(10)
_cell_angle_gamma                102.740(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8155(9)
_cell_length_b                   11.549(2)
_cell_length_c                   13.904(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1191.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.343
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2013815
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.0917(2) 0.85518(18) 0.88073(15) 0.0696(6) Uani d . 1 . . O
H1A -0.1408 0.7856 0.8516 0.104 Uiso calc R 1 . . H
O2 0.3744(2) 0.75907(14) 0.71470(15) 0.0600(5) Uani d . 1 . . O
H2A 0.4668 0.7919 0.6973 0.090 Uiso calc R 1 . . H
O3 1.0752(3) 1.16489(18) 0.68486(17) 0.0780(6) Uani d . 1 . . O
O4 1.2959(3) 1.1313(2) 0.61352(18) 0.0860(7) Uani d . 1 . . O
O5 1.3489(4) 0.7414(3) 0.47710(19) 0.1036(9) Uani d . 1 . . O
O6 1.1203(5) 0.5896(3) 0.4476(3) 0.1322(12) Uani d . 1 . . O
N1 0.6439(3) 0.93863(18) 0.71068(15) 0.0504(5) Uani d . 1 . . N
N2 0.8051(3) 0.98722(18) 0.68505(16) 0.0536(5) Uani d . 1 . . N
H2B 0.8495 1.0642 0.7026 0.064 Uiso calc R 1 . . H
N3 1.1508(3) 1.0953(2) 0.63832(18) 0.0607(6) Uani d . 1 . . N
N4 1.1946(5) 0.6961(3) 0.4824(2) 0.0863(9) Uani d . 1 . . N
C1 0.0719(3) 0.8868(2) 0.85512(18) 0.0518(6) Uani d . 1 . . C
C2 0.1461(3) 0.8052(2) 0.79855(18) 0.0495(6) Uani d . 1 . . C
H2 0.0845 0.7242 0.7785 0.059 Uiso calc R 1 . . H
C3 0.3120(3) 0.8436(2) 0.77159(18) 0.0466(6) Uani d . 1 . . C
C4 0.4087(3) 0.9661(2) 0.80232(17) 0.0457(6) Uani d . 1 . . C
C5 0.3297(3) 1.0445(2) 0.86099(19) 0.0547(7) Uani d . 1 . . C
H5 0.3912 1.1253 0.8831 0.066 Uiso calc R 1 . . H
C6 0.1655(4) 1.0074(3) 0.8873(2) 0.0597(7) Uani d . 1 . . C
H6 0.1169 1.0623 0.9264 0.072 Uiso calc R 1 . . H
C7 0.5811(3) 1.0113(2) 0.77263(17) 0.0448(6) Uani d . 1 . . C
C8 0.8960(3) 0.9176(2) 0.63307(17) 0.0467(6) Uani d . 1 . . C
C9 0.8263(4) 0.7911(2) 0.59983(19) 0.0566(7) Uani d . 1 . . C
H9 0.7135 0.7557 0.6116 0.068 Uiso calc R 1 . . H
C10 0.9212(4) 0.7200(3) 0.5508(2) 0.0631(7) Uani d . 1 . . C
H10 0.8738 0.6368 0.5302 0.076 Uiso calc R 1 . . H
C11 1.0894(4) 0.7723(3) 0.5317(2) 0.0608(7) Uani d . 1 . . C
C12 1.1614(4) 0.8936(3) 0.56060(19) 0.0584(7) Uani d . 1 . . C
H12 1.2739 0.9270 0.5472 0.070 Uiso calc R 1 . . H
C13 1.0668(3) 0.9669(2) 0.60987(18) 0.0486(6) Uani d . 1 . . C
C14 0.6808(3) 1.1406(2) 0.81436(18) 0.0465(6) Uani d . 1 . . C
C15 0.6833(4) 1.2285(2) 0.7587(2) 0.0575(7) Uani d . 1 . . C
H15 0.6204 1.2085 0.6951 0.069 Uiso calc R 1 . . H
C16 0.7792(4) 1.3461(3) 0.7976(2) 0.0692(8) Uani d . 1 . . C
H16 0.7800 1.4053 0.7602 0.083 Uiso calc R 1 . . H
C17 0.8731(4) 1.3761(3) 0.8906(2) 0.0748(9) Uani d . 1 . . C
H17 0.9377 1.4555 0.9163 0.090 Uiso calc R 1 . . H
C18 0.8721(5) 1.2890(3) 0.9462(2) 0.0808(10) Uani d . 1 . . C
H18 0.9361 1.3097 1.0095 0.097 Uiso calc R 1 . . H
C19 0.7766(4) 1.1711(2) 0.9087(2) 0.0645(8) Uani d . 1 . . C
H19 0.7765 1.1122 0.9464 0.077 Uiso calc R 1 . . H
O7 -0.2812(3) 0.63959(19) 0.78644(17) 0.0800(7) Uani d . 1 . . O
N5 -0.5480(4) 0.5175(3) 0.7565(3) 0.1017(11) Uani d . 1 . . N
C20 -0.4245(5) 0.5980(3) 0.8137(3) 0.0830(10) Uani d . 1 . . C
C21 -0.4541(6) 0.6467(4) 0.9208(3) 0.1134(14) Uani d . 1 . . C
H21A -0.3421 0.6887 0.9602 0.170 Uiso calc R 1 . . H
H21B -0.5085 0.5800 0.9488 0.170 Uiso calc R 1 . . H
H21C -0.5302 0.7015 0.9197 0.170 Uiso calc R 1 . . H
C22 -0.5264(6) 0.4805(3) 0.6525(3) 0.1085(14) Uani d . 1 . . C
H22A -0.4041 0.5078 0.6450 0.163 Uiso calc R 1 . . H
H22B -0.5981 0.5160 0.6119 0.163 Uiso calc R 1 . . H
H22C -0.5628 0.3937 0.6327 0.163 Uiso calc R 1 . . H
C23 -0.7257(6) 0.4719(4) 0.7852(5) 0.158(2) Uani d . 1 . . C
H23A -0.7244 0.5056 0.8537 0.237 Uiso calc R 1 . . H
H23B -0.7525 0.3850 0.7749 0.237 Uiso calc R 1 . . H
H23C -0.8143 0.4958 0.7456 0.237 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 0.0572(12) 0.0733(13) 0.0722(13) 0.0057(10) 0.0248(10) 0.0035(10)
O2 0.0555(11) 0.0406(9) 0.0846(13) 0.0124(8) 0.0235(10) 0.0068(9)
O3 0.0700(14) 0.0516(12) 0.1065(17) 0.0032(10) 0.0221(12) 0.0106(11)
O4 0.0540(12) 0.0851(15) 0.1169(18) -0.0049(11) 0.0223(12) 0.0372(13)
O5 0.0955(19) 0.128(2) 0.1073(19) 0.0483(17) 0.0591(16) 0.0259(16)
O6 0.162(3) 0.0796(19) 0.169(3) 0.0409(19) 0.095(2) 0.0092(19)
N1 0.0414(11) 0.0461(12) 0.0605(13) 0.0055(9) 0.0099(10) 0.0073(10)
N2 0.0460(12) 0.0435(11) 0.0668(14) 0.0049(9) 0.0124(10) 0.0049(10)
N3 0.0487(14) 0.0606(14) 0.0705(16) 0.0008(12) 0.0034(12) 0.0260(12)
N4 0.105(2) 0.092(2) 0.0827(19) 0.0447(19) 0.0479(18) 0.0266(17)
C1 0.0466(14) 0.0626(17) 0.0458(14) 0.0088(12) 0.0110(11) 0.0139(12)
C2 0.0508(15) 0.0438(13) 0.0520(14) 0.0055(11) 0.0068(12) 0.0129(11)
C3 0.0469(14) 0.0474(14) 0.0480(13) 0.0138(11) 0.0069(11) 0.0137(11)
C4 0.0460(14) 0.0438(13) 0.0443(13) 0.0071(11) 0.0040(11) 0.0076(10)
C5 0.0558(16) 0.0457(14) 0.0575(16) 0.0070(12) 0.0131(13) 0.0011(12)
C6 0.0597(17) 0.0605(17) 0.0557(16) 0.0145(14) 0.0176(13) -0.0014(13)
C7 0.0438(13) 0.0446(13) 0.0454(13) 0.0111(11) 0.0026(11) 0.0096(11)
C8 0.0451(14) 0.0512(14) 0.0446(13) 0.0117(11) 0.0051(11) 0.0126(11)
C9 0.0526(15) 0.0519(15) 0.0607(16) 0.0056(12) 0.0119(13) 0.0072(13)
C10 0.0743(19) 0.0537(16) 0.0596(17) 0.0161(14) 0.0148(15) 0.0042(13)
C11 0.0695(18) 0.0697(19) 0.0544(16) 0.0293(15) 0.0255(14) 0.0173(14)
C12 0.0514(16) 0.078(2) 0.0550(16) 0.0204(14) 0.0163(13) 0.0273(14)
C13 0.0450(13) 0.0566(15) 0.0482(14) 0.0118(12) 0.0061(11) 0.0221(12)
C14 0.0419(13) 0.0442(13) 0.0506(14) 0.0089(10) 0.0058(11) 0.0048(11)
C15 0.0597(17) 0.0495(15) 0.0606(16) 0.0113(13) 0.0024(13) 0.0103(13)
C16 0.077(2) 0.0491(16) 0.081(2) 0.0128(15) 0.0115(17) 0.0166(15)
C17 0.077(2) 0.0504(17) 0.079(2) -0.0050(15) 0.0074(18) -0.0051(15)
C18 0.089(2) 0.070(2) 0.0605(18) -0.0067(18) -0.0072(17) -0.0023(16)
C19 0.0702(19) 0.0559(16) 0.0592(17) 0.0029(14) -0.0014(14) 0.0122(13)
O7 0.0623(13) 0.0670(13) 0.1046(17) 0.0009(10) 0.0322(12) 0.0091(11)
N5 0.077(2) 0.0558(16) 0.169(3) 0.0126(15) 0.015(2) 0.0208(19)
C20 0.075(2) 0.0539(18) 0.122(3) 0.0144(17) 0.013(2) 0.0262(19)
C21 0.118(3) 0.120(3) 0.104(3) 0.015(3) 0.055(3) 0.026(3)
C22 0.119(3) 0.076(2) 0.111(3) 0.025(2) -0.006(3) -0.022(2)
C23 0.076(3) 0.103(3) 0.280(7) -0.014(2) 0.056(4) 0.027(4)
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 C1 . 1.352(3) ?
O1 H1A . 0.8200 ?
O2 C3 . 1.351(3) ?
O2 H2A . 0.8200 ?
O3 N3 . 1.230(3) ?
O4 N3 . 1.225(3) ?
O5 N4 . 1.219(4) ?
O6 N4 . 1.225(4) ?
N1 C7 . 1.302(3) ?
N1 N2 . 1.371(3) ?
N2 C8 . 1.348(3) ?
N2 H2B . 0.8600 ?
N3 C13 . 1.447(3) ?
N4 C11 . 1.461(4) ?
C1 C2 . 1.382(3) ?
C1 C6 . 1.391(4) ?
C2 C3 . 1.386(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.414(3) ?
C4 C5 . 1.396(3) ?
C4 C7 . 1.462(3) ?
C5 C6 . 1.369(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C14 . 1.502(3) ?
C8 C9 . 1.415(4) ?
C8 C13 . 1.424(3) ?
C9 C10 . 1.363(4) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.393(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.358(4) ?
C12 C13 . 1.380(4) ?
C12 H12 . 0.9300 ?
C14 C15 . 1.381(4) ?
C14 C19 . 1.387(4) ?
C15 C16 . 1.380(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.366(4) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.374(4) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.379(4) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
O7 C20 . 1.242(4) ?
N5 C20 . 1.268(4) ?
N5 C22 . 1.470(5) ?
N5 C23 . 1.494(5) ?
C20 C21 . 1.554(5) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?