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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100930.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_8100930
loop_
_publ_author_name
'Kolev, Tsonko'
'Yancheva, Denitsa'
'Glavcheva, Zornitsa'
'Schürmann, Markus'
'Kleb, Dirk-Chr.'
'Preut, Hans'
'Bleckmann, Paul'
_publ_section_title
;
Crystal structure of 4-hydroxy-3-methoxybenzaldehyde-4-nitrophenyl- 
hydrazone, C₁₄H₁₃N₃O₄
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              237
_journal_page_last               238
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C14 H13 N3 O4'
_chemical_formula_sum            'C14 H13 N3 O4'
_chemical_formula_weight         287.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.661(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5926(16)
_cell_length_b                   6.9910(9)
_cell_length_c                   15.765(2)
_cell_measurement_temperature    291(1)
_cell_volume                     1322.5(3)
_diffrn_ambient_temperature      291(1)
_exptl_crystal_density_diffrn    1.443
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100930
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.97755(16) 0.2603(3) 1.18870(12) 0.0723(6) Uani 1 d . . .
O2 O 0.78001(14) 0.0861(3) 1.14066(11) 0.0690(6) Uani 1 d . . .
H2 H 0.8167 0.1290 1.1891 0.083 Uiso 1 calc R . .
O3 O 0.72486(18) 0.0683(3) 0.34419(12) 0.0719(6) Uani 1 d . . .
O4 O 0.87642(16) 0.1817(3) 0.32669(12) 0.0822(7) Uani 1 d . . .
N1 N 0.93791(18) 0.2098(3) 0.79707(14) 0.0546(6) Uani 1 d . . .
N2 N 0.99704(18) 0.2532(3) 0.73942(14) 0.0592(6) Uani 1 d . . .
H2A H 1.0624 0.3026 0.7596 0.071 Uiso 1 calc R . .
N3 N 0.8200(2) 0.1349(3) 0.37456(16) 0.0590(7) Uani 1 d . . .
C1 C 0.9337(2) 0.2200(4) 1.10025(17) 0.0495(7) Uani 1 d . . .
C2 C 0.9827(2) 0.2582(3) 1.03534(16) 0.0490(7) Uani 1 d . . .
H2B H 1.0525 0.3160 1.0507 0.059 Uiso 1 calc R . .
C3 C 0.9292(2) 0.2115(3) 0.94655(16) 0.0466(7) Uani 1 d . . .
C4 C 0.8244(2) 0.1277(3) 0.92520(17) 0.0529(7) Uani 1 d . . .
H4 H 0.7870 0.0976 0.8662 0.063 Uiso 1 calc R . .
C5 C 0.7749(2) 0.0886(3) 0.99044(18) 0.0547(7) Uani 1 d . . .
H5 H 0.7047 0.0324 0.9754 0.066 Uiso 1 calc R . .
C6 C 0.8301(2) 0.1333(4) 1.07777(17) 0.0490(7) Uani 1 d . . .
C7 C 1.0934(2) 0.2854(3) 1.22477(16) 0.0677(8) Uani 1 d . . .
H7A H 1.1313 0.1798 1.2078 0.102 Uiso 1 calc R . .
H7B H 1.1130 0.2912 1.2885 0.102 Uiso 1 calc R . .
H7C H 1.1151 0.4023 1.2026 0.102 Uiso 1 calc R . .
C8 C 0.9845(2) 0.2490(3) 0.87938(18) 0.0534(7) Uani 1 d . . .
H8 H 1.0554 0.3026 0.8967 0.064 Uiso 1 calc R . .
C9 C 0.9534(2) 0.2189(4) 0.65079(17) 0.0484(7) Uani 1 d . . .
C10 C 1.0115(2) 0.2771(3) 0.59300(18) 0.0549(7) Uani 1 d . . .
H10 H 1.0802 0.3372 0.6157 0.066 Uiso 1 calc R . .
C11 C 0.9690(2) 0.2472(3) 0.50306(17) 0.0559(8) Uani 1 d . . .
H11 H 1.0088 0.2850 0.4649 0.067 Uiso 1 calc R . .
C12 C 0.8661(2) 0.1599(4) 0.46980(16) 0.0482(7) Uani 1 d . . .
C13 C 0.8077(2) 0.0985(3) 0.52524(18) 0.0514(7) Uani 1 d . . .
H13 H 0.7394 0.0374 0.5019 0.062 Uiso 1 calc R . .
C14 C 0.8503(2) 0.1273(3) 0.61559(17) 0.0544(8) Uani 1 d . . .
H14 H 0.8108 0.0860 0.6533 0.065 Uiso 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.364(3) . ?
O1 C7 1.407(3) . ?
O2 C6 1.367(3) . ?
O2 H2 0.8200 . ?
O3 N3 1.238(2) . ?
O4 N3 1.228(2) . ?
N1 C8 1.281(3) . ?
N1 N2 1.372(3) . ?
N2 C9 1.359(3) . ?
N2 H2A 0.8600 . ?
N3 C12 1.447(3) . ?
C1 C2 1.372(3) . ?
C1 C6 1.384(3) . ?
C2 C3 1.396(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.389(3) . ?
C3 C8 1.457(3) . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9300 . ?
C9 C10 1.391(3) . ?
C9 C14 1.402(3) . ?
C10 C11 1.371(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
