#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004787.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_2004787
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     986
_journal_page_last     988
_publ_section_title
;
p-Methoxybenzaldehyde Nicotinoylhydrazone Dihydrate
;
_chemical_formula_moiety     'C14 H13 N3 O2 ,2H2 O'
_chemical_formula_sum     'C14 H17 N3 O4'
_chemical_formula_weight     291.31
_symmetry_cell_setting    'Monoclinic'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
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'
_cell_length_a     7.1620(10)
_cell_length_b     20.033(2)
_cell_length_c     10.6110(10)
_cell_angle_alpha     90.00
_cell_angle_beta     107.210(10)
_cell_angle_gamma     90.00
_cell_volume     1454.3(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.331
_cell_measurement_temperature     293(2)
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  .8066(2)  .48349(5)  .29452(10)  .0616(3)
O2 1  .6865(2)  .31441(5) -0.48228(10)  .0589(3)
N1 1  .8651(2)  .64690(7)  .53884(13)  .0628(4)
N2 1  .7599(2)  .54708(6)  .11249(11)  .0448(3)
N3 1  .7613(2)  .49208(6)  .03411(11)  .0460(3)
C1 1  .7330(3)  .66345(7)  .2679(2)  .0543(4)
C2 1  .7432(3)  .71686(8)  .3522(2)  .0636(5)
C3 1  .8093(3)  .70620(9)  .4850(2)  .0630(5)
C4 1  .8536(3)  .59547(8)  .45646(15)  .0521(4)
C5 1  .7896(2)  .60090(6)  .32062(13)  .0407(3)
C6 1  .7864(2)  .53857(6)  .24237(13)  .0423(3)
C7 1  .7265(2)  .50523(7)  -.08808(14)  .0473(3)
C8 1  .7248(2)  .45456(6) -0.18741(13)  .0415(3)
C9 1  .7567(2)  .38670(7) -0.15955(14)  .0490(4)
C10 1  .7451(3)  .34165(7) -0.25929(14)  .0510(4)
C11 1  .7009(2)  .36315(6) -0.38967(13)  .0426(3)
C12 1  .6767(2)  .43024(7) -0.41855(13)  .0469(3)
C13 1  .6896(2)  .47504(7) -0.31701(14)  .0474(4)
C14 1  .6092(3)  .33325(9) -0.6184(2)  .0638(5)
O1W 1  .7643(3)  .67018(7)  -.04812(14)  .0793(5)
O2W 1  .9830(3)  .37037(6)  .18312(14)  .0723(4)
H2N 1  .750(3)    .5853(10)  .0780(18)  .063(5)
H1 1  .683(3)    .6681(10)  .176(2)    .081(6)
H2 1  .717(3)    .7607(12)  .318(2)    .085(6)
H3 1  .820(3)    .7435(11)  .539(2)    .075(6)
H4 1  .892(3)    .5545(10)  .5013(18)  .062(5)
H7 1  .708(2)    .5520(10) -0.1159(17)  .060(5)
H9 1  .788(2)    .3717(9)  -.0694(17)  .059(5)
H10 1  .778(3)    .2937(9) -0.2378(18)  .065(5)
H12 1  .649(2)    .4470(9) -0.5101(18)  .059(5)
H13 1  .677(3)    .5235(10) -0.3314(17)  .063(5)
H14A 1  .704(3)    .3654(11) -0.6438(19)  .076(6)
H14B 1  .471(3)    .3562(11) -0.6342(19)  .087(6)
H14C 1  .602(3)    .2937(12) -0.667(2)    .090(7)
H1W1 1  .859(4)    .6577(13)  -.090(3)    .101(8)
H2W1 1  .763(4)    .7141(16)  -.048(3)    .114(9)
H1W2 1  .899(5)    .4039(17)  .167(3)    .142(12)
H2W2 1 1.025(3)    .3668(12)  .263(3)    .088(7)
_cod_database_code 2004787