#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/49/2004945.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_2004945
_publ_section_title
;
p-Nitrobenzaldehyde Nicotinoylhydrazone Monohydrate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1507
_journal_page_last               1509
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C13 H10 N4 O3,H2 O1'
_chemical_formula_sum            'C13 H12 N4 O4'
_chemical_formula_weight         288.27
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.020(10)
_cell_angle_beta                 92.190(10)
_cell_angle_gamma                91.660(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4170(10)
_cell_length_b                   8.3780(10)
_cell_length_c                   12.503(2)
_cell_measurement_temperature    293(2)
_cell_volume                     669.7(2)
_exptl_crystal_density_diffrn    1.430
_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               2004945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1 .7752(2) .2829(2) .38998(9) .0626(4)
O2 1 .8515(3) -0.2510(2) 1.03387(11) .0916(5)
O3 1 1.1264(2) -0.2490(2) .94209(11) .0867(5)
N1 1 .1535(2) .5304(2) .27664(11) .0533(3)
N2 1 .4940(2) .25626(13) .49092(9) .0381(3)
N3 1 .6097(2) .17162(13) .56121(8) .0396(3)
N4 1 .9452(2) -0.2174(2) .95489(10) .0547(4)
C1 1 .2637(2) .4455(2) .34451(12) .0456(3)
C2 1 .2484(3) .5738(2) .18923(12) .0532(4)
C3 1 .4507(3) .5396(2) .16849(12) .0571(4)
C4 1 .5648(3) .4544(2) .24043(12) .0512(4)
C5 1 .4675(2) .4041(2) .32992(10) .0379(3)
C6 1 .5931(2) .3098(2) .40571(10) .0392(3)
C7 1 .5154(2) .1229(2) .64125(11) .0403(3)
C8 1 .6289(2) .0335(2) .72032(10) .0376(3)
C9 1 .8316(2) -.0167(2) .70431(11) .0439(3)
C10 1 .9354(2) -.0995(2) .78060(12) .0453(3)
C11 1 .8340(2) -0.1323(2) .87240(10) .0413(3)
C12 1 .6328(2) -.0896(2) .88944(11) .0478(4)
C13 1 .5307(2) -.0048(2) .81285(12) .0461(4)
O1W 1 .0854(2) .2829(2) .56506(12) .0616(4)
H2N 1 .359(3) .266(2) .5072(15) .055(5)
H1 1 .195(3) .420(2) .4047(16) .066(5)
H2 1 .160(3) .634(2) .1451(16) .066(5)
H3 1 .514(4) .571(3) .1051(19) .089(7)
H4 1 .716(3) .436(2) .2293(15) .060(5)
H7 1 .359(3) .139(2) .6502(16) .066(5)
H9 1 .899(3) .002(2) .6405(15) .054(5)
H10 1 1.063(3) -0.135(2) .7687(15) .058(5)
H12 1 .561(3) -0.116(2) .9480(15) .058(5)
H13 1 .392(3) .025(2) .8225(15) .060(5)
H1W 1 -.027(4) .258(3) .529(2) .086(7)
H2W 1 .050(5) .344(4) .617(3) .126(11)