#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004944.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_2004944
_publ_section_title
;
p-(Dimethylamino)benzaldehyde Isonicotinoylhydrazone Monohydrate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1505
_journal_page_last               1507
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C15 H16 N4 O,H2 O'
_chemical_formula_sum            'C15 H18 N4 O2'
_chemical_formula_weight         286.33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3860(10)
_cell_length_b                   11.8100(10)
_cell_length_c                   17.197(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1500.1(3)
_exptl_crystal_density_diffrn    1.268
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2004944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 .0703(3) 1.06805(13) .81808(8) .0652(5)
N1 1 .0845(3) .8514(2) 1.06437(11) .0674(6)
N2 1 -.0149(3) .8940(2) .77507(9) .0497(5)
N3 1 -.0116(3) .92712(15) .69751(9) .0511(5)
N4 1 -.0858(3) .9090(2) .32331(11) .0729(6)
C1 1 .1073(3) .8156(2) .92809(13) .0535(6)
C2 1 .1286(4) .7855(2) 1.00536(14) .0634(7)
C3 1 .0162(4) .9528(2) 1.04730(13) .0667(7)
C4 1 -.0061(3) .9915(2) .97234(13) .0542(6)
C5 1 .0402(3) .9215(2) .91144(11) .0441(5)
C6 1 .0313(3) .9683(2) .83003(11) .0474(5)
C7 1 -.0781(3) .8539(2) .65054(12) .0497(5)
C8 1 -.0798(3) .8709(2) .56626(11) .0469(5)
C9 1 -.0090(3) .9674(2) .53103(11) .0498(5)
C10 1 -.0088(3) .9788(2) .45108(11) .0520(5)
C11 1 -.0814(3) .8949(2) .40259(12) .0503(5)
C12 1 -0.1501(3) .7975(2) .43849(13) .0548(6)
C13 1 -0.1501(3) .7871(2) .51860(13) .0505(5)
C14 1 -.0268(5) 1.0114(3) .2869(2) .0750(8)
C15 1 -0.1505(7) .8201(4) .2728(2) .0900(11)
O1W 1 -0.1779(4) .6907(2) .80911(12) .0887(8)
H2N 1 -.058(3) .8241(19) .7845(11) .054(6)
H1 1 .138(3) .7656(19) .8875(13) .058(7)
H2 1 .177(3) .713(2) 1.0168(13) .064(7)
H3 1 -.006(5) 1.000(2) 1.0915(18) .098(10)
H4 1 -.049(3) 1.0640(18) .9637(11) .049(6)
H7 1 -0.129(3) .7820(17) .6714(11) .043(5)
H9 1 .035(3) 1.0260(17) .5635(13) .058(6)
H10 1 .043(3) 1.0506(16) .4275(11) .048(6)
H12 1 -0.200(3) .7378(18) .4083(13) .052(6)
H13 1 -0.202(4) .716(2) .5427(15) .082(8)
H14A 1 .104(5) 1.023(3) .292(2) .133(13)
H14B 1 -.056(5) 1.013(3) .235(2) .109(11)
H14C 1 -.080(5) 1.082(3) .3099(18) .103(11)
H15A 1 -0.128(6) .845(4) .223(3) .163(18)
H15B 1 -0.274(6) .800(3) .281(2) .127(15)
H15C 1 -0.103(5) .755(3) .284(2) .107(15)
H1W 1 -0.165(5) .645(3) .7870(19) .088(12)
H2W 1 -0.261(6) .672(3) .846(2) .127(13)