#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/06/7050694.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_7050694
loop_
_publ_author_name
'Urbanczyk-Lipkowska, Z.'
'Szczesna, B.'
_publ_section_title
;
Cooperative effect of multiple hydrogen bonding involving nitro
group - solid state dimeric self-assembly of o-, m-,
p-hydroxyphenyl-2,4-dinitrophenylhydrazones
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              243
_journal_page_last               249
_journal_paper_doi               10.1039/b105498h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C13 H10 N4 O5'
_chemical_formula_weight         302.25
_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                 91.488(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4297(4)
_cell_length_b                   6.1857(7)
_cell_length_c                   24.7150(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1288.29(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.558
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7050694
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
C1 C 0.7690(3) 0.7435(4) 0.09023(10) 0.0347(6) Uani 1 d . . .
C2 C 0.7299(3) 0.5494(4) 0.11750(10) 0.0336(5) Uani 1 d . . .
C3 C 0.7976(3) 0.4994(4) 0.16790(10) 0.0386(6) Uani 1 d . . .
H3 H 0.7725 0.3707 0.1851 0.046 Uiso 1 calc R . .
C4 C 0.9016(3) 0.6424(5) 0.19169(10) 0.0412(6) Uani 1 d . . .
C5 C 0.9411(3) 0.8359(5) 0.16672(11) 0.0442(7) Uani 1 d . . .
H5 H 1.0123 0.9306 0.1836 0.053 Uiso 1 calc R . .
C6 C 0.8750(3) 0.8862(4) 0.11749(10) 0.0416(6) Uani 1 d . . .
H6 H 0.9002 1.0172 0.1014 0.050 Uiso 1 calc R . .
C7 C 0.6951(3) 1.0128(4) -0.03175(10) 0.0388(6) Uani 1 d . . .
H7 H 0.626(3) 0.901(4) -0.0483(10) 0.036(7) Uiso 1 d . . .
C8 C 0.7313(3) 1.2020(4) -0.06396(9) 0.0336(5) Uani 1 d . . .
C13 C 0.6587(3) 1.2232(4) -0.11539(10) 0.0366(6) Uani 1 d . . .
H13 H 0.5912 1.1149 -0.1283 0.044 Uiso 1 calc R . .
C12 C 0.6859(3) 1.4016(4) -0.14712(10) 0.0379(6) Uani 1 d . . .
H12 H 0.6377 1.4124 -0.1813 0.045 Uiso 1 calc R . .
C11 C 0.7848(3) 1.5646(4) -0.12825(10) 0.0370(6) Uani 1 d . . .
C10 C 0.8602(3) 1.5456(4) -0.07751(10) 0.0398(6) Uani 1 d . . .
H10 H 0.9284 1.6538 -0.0650 0.048 Uiso 1 calc R . .
C9 C 0.8336(3) 1.3669(4) -0.04609(10) 0.0378(6) Uani 1 d . . .
H9 H 0.8844 1.3552 -0.0124 0.045 Uiso 1 calc R . .
N1 N 0.7579(3) 0.9844(3) 0.01585(8) 0.0392(5) Uani 1 d . . .
N2 N 0.7097(3) 0.7948(3) 0.04030(8) 0.0392(5) Uani 1 d D . .
H2 H 0.640(3) 0.688(4) 0.0200(10) 0.055(9) Uiso 1 d D . .
N3 N 0.6228(2) 0.3908(3) 0.09448(8) 0.0373(5) Uani 1 d . . .
N4 N 0.9798(3) 0.5837(5) 0.24286(10) 0.0553(7) Uani 1 d . . .
O1 O 0.5644(2) 0.4233(3) 0.04866(7) 0.0463(5) Uani 1 d . . .
O2 O 0.5910(2) 0.2298(3) 0.12101(8) 0.0528(6) Uani 1 d . . .
O3 O 1.0823(3) 0.7083(5) 0.26058(9) 0.0818(9) Uani 1 d . . .
O4 O 0.9422(3) 0.4168(5) 0.26549(10) 0.0831(9) Uani 1 d . . .
O5 O 0.8155(3) 1.7464(3) -0.15712(8) 0.0529(6) Uani 1 d D . .
H5A H 0.734(3) 1.771(7) -0.1855(11) 0.104(14) Uiso 1 d D . .
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
C1 N2 1.357(3) . ?
C1 C6 1.415(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.391(3) . ?
C2 N3 1.441(3) . ?
C3 C4 1.367(4) . ?
C4 C5 1.392(4) . ?
C4 N4 1.457(3) . ?
C5 C6 1.361(4) . ?
C7 N1 1.289(3) . ?
C7 C8 1.452(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.402(3) . ?
C13 C12 1.377(3) . ?
C12 C11 1.382(3) . ?
C11 O5 1.360(3) . ?
C11 C10 1.396(3) . ?
C10 C9 1.372(3) . ?
N1 N2 1.385(3) . ?
N3 O2 1.226(3) . ?
N3 O1 1.239(3) . ?
N4 O4 1.220(3) . ?
N4 O3 1.230(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 12624752
2 PubChem 135442992
