#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202454.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_2202454
loop_
_publ_author_name
'You, Zhong-Lu'
'Zhu, Hai-Liang'
'Liu, Wei-Sheng'
'Tan, Min-Yu'
_publ_section_title
;
{2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-
ylimino)methyl]phenoxy}acetic acid nitrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1920
_journal_page_last               o1922
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C20 H20 N3 O4 1+, N O3 1-'
_chemical_formula_moiety         'C20 H20 N3 O4 1+, N O3 1-'
_chemical_formula_sum            'C20 H20 N4 O7'
_chemical_formula_weight         428.40
_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                 97.608(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.102(3)
_cell_length_b                   11.110(5)
_cell_length_c                   25.177(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1969.1(14)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.445
_[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               2202454
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
N1 0.8003(4) 0.6942(3) 0.33515(11) 0.0466(8) Uani d . 1 . . N
N2 0.9547(4) 0.6501(3) 0.31210(11) 0.0498(8) Uani d . 1 . . N
N3 0.9441(5) 0.4397(3) 0.41756(12) 0.0445(8) Uani d . 1 . . N
N4 0.9560(6) 0.1406(4) 0.35655(15) 0.0652(10) Uani d . 1 . . N
O1 0.6318(4) 0.6292(2) 0.40320(10) 0.0599(8) Uani d . 1 . . O
O2 1.4450(4) 0.3015(3) 0.41444(12) 0.0739(9) Uani d . 1 . . O
O3 1.5536(5) 0.1141(3) 0.43005(13) 0.0768(9) Uani d . 1 . . O
O4 1.1514(4) 0.2580(2) 0.46914(9) 0.0510(7) Uani d . 1 . . O
O5 0.8697(6) 0.1055(6) 0.39121(18) 0.150(2) Uani d . 1 . . O
O6 0.9611(12) 0.2446(5) 0.34836(17) 0.197(3) Uani d . 1 . . O
O7 1.0510(11) 0.0851(7) 0.3354(2) 0.225(4) Uani d . 1 . . O
C1 0.7671(5) 0.6185(3) 0.37708(13) 0.0451(9) Uani d . 1 . . C
C2 0.9165(5) 0.5325(3) 0.38003(13) 0.0451(9) Uani d . 1 . . C
C3 1.0302(5) 0.5570(3) 0.34126(13) 0.0430(9) Uani d . 1 . . C
C4 1.4363(5) 0.2042(4) 0.43469(16) 0.0541(10) Uani d . 1 . . C
C5 1.2932(6) 0.1686(4) 0.47119(19) 0.0574(11) Uani d . 1 . . C
C6 0.8462(5) 0.4252(4) 0.45742(14) 0.0465(9) Uani d . 1 . . C
C7 0.8697(5) 0.3318(3) 0.49701(13) 0.0419(9) Uani d . 1 . . C
C8 1.0161(5) 0.2442(3) 0.50208(13) 0.0437(9) Uani d . 1 . . C
C9 1.0169(6) 0.1551(4) 0.53996(15) 0.0498(10) Uani d . 1 . . C
C10 0.8770(6) 0.1523(4) 0.57389(15) 0.0535(11) Uani d . 1 . . C
C11 0.7376(6) 0.2387(4) 0.57059(15) 0.0549(10) Uani d . 1 . . C
C12 0.7341(6) 0.3272(4) 0.53273(14) 0.0499(10) Uani d . 1 . . C
C13 0.6642(5) 0.7714(3) 0.30560(14) 0.0453(9) Uani d . 1 . . C
C14 0.5921(6) 0.8653(4) 0.33272(17) 0.0543(11) Uani d . 1 . . C
C15 0.4532(6) 0.9391(4) 0.30598(18) 0.0633(11) Uani d . 1 . . C
C16 0.3963(7) 0.9205(5) 0.2516(2) 0.0661(13) Uani d . 1 . . C
C17 0.4712(6) 0.8292(4) 0.22490(17) 0.0576(11) Uani d . 1 . . C
C18 0.6053(6) 0.7536(4) 0.25201(16) 0.0536(10) Uani d . 1 . . C
C19 1.0604(6) 0.7358(4) 0.28274(17) 0.0607(11) Uani d D 1 . . C
C20 1.2069(6) 0.4971(4) 0.32962(18) 0.0627(11) Uani d D 1 . . C
H1 1.640(6) 0.135(3) 0.4050(15) 0.065(12) Uiso d . 1 . . H
H2 1.237(5) 0.083(4) 0.4624(13) 0.054(10) Uiso d . 1 . . H
H3 1.346(6) 0.159(4) 0.5056(18) 0.075(14) Uiso d . 1 . . H
H4 1.024(5) 0.393(3) 0.4138(13) 0.035(11) Uiso d . 1 . . H
H5 0.758(4) 0.485(3) 0.4632(11) 0.027(8) Uiso d . 1 . . H
H6 1.110(5) 0.094(3) 0.5422(13) 0.044(10) Uiso d . 1 . . H
H7 0.880(4) 0.089(3) 0.5971(11) 0.024(8) Uiso d . 1 . . H
H8 0.641(6) 0.242(4) 0.5956(16) 0.067(11) Uiso d . 1 . . H
H9 0.646(6) 0.399(4) 0.5345(14) 0.061(11) Uiso d . 1 . . H
H10 0.629(6) 0.877(3) 0.3678(16) 0.062(12) Uiso d . 1 . . H
H11 0.402(6) 1.013(4) 0.3332(17) 0.089(14) Uiso d . 1 . . H
H12 0.314(6) 0.972(4) 0.2355(17) 0.075(15) Uiso d . 1 . . H
H13 0.433(5) 0.814(3) 0.1862(14) 0.041(9) Uiso d . 1 . . H
H14 0.665(5) 0.695(4) 0.2313(15) 0.057(11) Uiso d . 1 . . H
H15 1.077(6) 0.8163(18) 0.2980(14) 0.109(19) Uiso d D 1 . . H
H16 1.015(5) 0.756(3) 0.2458(6) 0.077(13) Uiso d D 1 . . H
H17 1.192(3) 0.714(4) 0.2806(16) 0.12(2) Uiso d D 1 . . H
H18 1.219(5) 0.478(3) 0.2927(6) 0.086(14) Uiso d D 1 . . H
H19 1.330(3) 0.531(3) 0.3419(14) 0.102(17) Uiso d D 1 . . H
H20 1.210(6) 0.4192(18) 0.3464(14) 0.113(19) Uiso d D 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
N1 0.0422(17) 0.0525(19) 0.0473(17) 0.0042(14) 0.0140(14) 0.0076(15)
N2 0.0440(18) 0.061(2) 0.0452(17) -0.0023(16) 0.0093(14) 0.0048(16)
N3 0.0431(19) 0.0453(19) 0.0457(18) 0.0051(16) 0.0087(15) 0.0044(15)
N4 0.070(3) 0.061(3) 0.067(2) 0.022(2) 0.019(2) 0.003(2)
O1 0.0544(17) 0.0679(19) 0.0617(16) 0.0103(14) 0.0238(14) 0.0161(14)
O2 0.0600(19) 0.086(2) 0.079(2) 0.0105(16) 0.0211(16) 0.0222(18)
O3 0.063(2) 0.078(2) 0.094(2) 0.0152(17) 0.0290(18) -0.0005(19)
O4 0.0485(15) 0.0554(16) 0.0504(14) 0.0042(13) 0.0113(12) 0.0077(12)
O5 0.083(3) 0.265(6) 0.109(3) -0.031(4) 0.043(3) -0.016(4)
O6 0.414(10) 0.086(3) 0.077(3) -0.010(4) -0.020(4) -0.009(3)
O7 0.311(9) 0.243(7) 0.148(4) 0.178(7) 0.134(5) 0.096(4)
C1 0.042(2) 0.052(2) 0.0414(19) -0.0026(18) 0.0056(16) 0.0060(18)
C2 0.043(2) 0.053(2) 0.0409(19) -0.0040(17) 0.0085(17) 0.0033(18)
C3 0.041(2) 0.047(2) 0.0400(19) 0.0034(17) 0.0026(16) -0.0037(17)
C4 0.041(2) 0.069(3) 0.052(2) 0.005(2) 0.0041(18) 0.003(2)
C5 0.053(3) 0.061(3) 0.059(3) 0.005(2) 0.009(2) 0.006(2)
C6 0.048(2) 0.048(2) 0.045(2) 0.0014(19) 0.0083(18) 0.0004(18)
C7 0.045(2) 0.044(2) 0.0363(18) -0.0024(17) 0.0030(16) 0.0002(16)
C8 0.042(2) 0.053(2) 0.0369(18) -0.0035(17) 0.0067(16) -0.0033(17)
C9 0.051(2) 0.051(2) 0.047(2) 0.000(2) 0.0046(19) 0.0005(19)
C10 0.069(3) 0.051(2) 0.041(2) -0.005(2) 0.011(2) 0.007(2)
C11 0.054(2) 0.064(3) 0.048(2) 0.001(2) 0.0155(19) 0.002(2)
C12 0.046(2) 0.058(3) 0.046(2) -0.003(2) 0.0086(18) 0.000(2)
C13 0.045(2) 0.045(2) 0.047(2) 0.0003(18) 0.0083(17) 0.0076(18)
C14 0.063(3) 0.053(3) 0.045(2) 0.003(2) -0.001(2) 0.007(2)
C15 0.068(3) 0.057(3) 0.066(3) 0.006(2) 0.014(2) 0.009(2)
C16 0.049(3) 0.068(3) 0.078(3) -0.004(2) -0.003(2) 0.026(3)
C17 0.055(3) 0.068(3) 0.049(2) -0.007(2) 0.001(2) 0.008(2)
C18 0.056(2) 0.056(3) 0.049(2) -0.003(2) 0.007(2) -0.001(2)
C19 0.062(3) 0.067(3) 0.058(3) -0.007(2) 0.025(2) 0.016(2)
C20 0.049(3) 0.077(3) 0.065(3) 0.012(2) 0.018(2) 0.005(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
N1 C1 . 1.394(4) ?
N1 N2 . 1.395(4) ?
N1 C13 . 1.426(4) ?
N2 C3 . 1.339(4) ?
N2 C19 . 1.471(5) ?
N3 C6 . 1.304(5) ?
N3 C2 . 1.394(5) ?
N3 H4 . 0.79(3) ?
N4 O7 . 1.103(5) ?
N4 O6 . 1.174(6) ?
N4 O5 . 1.196(5) ?
O1 C1 . 1.240(4) ?
O2 C4 . 1.201(5) ?
O3 C4 . 1.317(5) ?
O3 H1 . 0.96(4) ?
O4 C8 . 1.358(4) ?
O4 C5 . 1.412(5) ?
C1 C2 . 1.422(5) ?
C2 C3 . 1.374(5) ?
C3 C20 . 1.484(5) ?
C4 C5 . 1.510(6) ?
C5 H2 . 1.04(4) ?
C5 H3 . 0.90(4) ?
C6 C7 . 1.433(5) ?
C6 H5 . 0.94(3) ?
C7 C12 . 1.403(5) ?
C7 C8 . 1.417(5) ?
C8 C9 . 1.375(5) ?
C9 C10 . 1.394(5) ?
C9 H6 . 0.94(4) ?
C10 C11 . 1.374(6) ?
C10 H7 . 0.91(3) ?
C11 C12 . 1.367(6) ?
C11 H8 . 0.99(4) ?
C12 H9 . 1.01(4) ?
C13 C18 . 1.373(5) ?
C13 C14 . 1.382(5) ?
C14 C15 . 1.387(6) ?
C14 H10 . 0.90(4) ?
C15 C16 . 1.392(6) ?
C15 H11 . 1.16(5) ?
C16 C17 . 1.362(7) ?
C16 H12 . 0.88(5) ?
C17 C18 . 1.381(6) ?
C17 H13 . 0.99(3) ?
C18 H14 . 0.96(4) ?
C19 H15 . 0.973(10) ?
C19 H16 . 0.970(10) ?
C19 H17 . 0.972(10) ?
C20 H18 . 0.969(10) ?
C20 H19 . 0.965(10) ?
C20 H20 . 0.962(10) ?