#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010645.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_2010645
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  242
_journal_page_last  243
_publ_section_title
;
4-[(4-Hydroxybenzylidene)amino]-1,2,4-triazole hemihydrate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Zhu, Dun-Ru'
  'Xu, Yan'
  'Liu, Yong-Jiang'
  'Song, You'
  'Zhang, Yong'
  'You, Xiao-Zeng'
_chemical_formula_moiety  'C9 H8 N4 O, 0.5H2 O'
_chemical_formula_sum            'C9 H9 N4 O1.5'
_[local]_cod_chemical_formula_sum_orig 'C9 H9 N4 O1.50'
_chemical_formula_weight  197.20
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z+1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z+1/2'
_cell_length_a  14.134(2)
_cell_length_b  12.491(2)
_cell_length_c  12.063(2)
_cell_angle_alpha  90.00
_cell_angle_beta  119.483(10)
_cell_angle_gamma  90.00
_cell_volume  1854.0(5)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.413
_diffrn_ambient_temperature  293(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .36269(10)  -.22004(12)  -.36220(12)  .0592(4) Uani d . 1 . N
  N2  .42052(10)  -.21906(12)  -.42969(12)  .0555(4) Uani d . 1 . N
  N3  .50164(10)  -.17763(14)  -.53779(13)  .0684(4) Uani d . 1 . N
  N4  .51432(10)  -.28616(13)  -.51165(13)  .0654(5) Uani d . 1 . N
  C1  .15648(12)  -.07820(15)  -.14843(14)  .0547(4) Uani d . 1 . C
  C2  .18684(13)  .0064(2)  -.1978(2)  .0674(5) Uani d . 1 . C
  H2  .18893  .0928  -.1669  .081 Uiso d R 1 . H
  C3  .24364(13)  -.0127(2)  -.2618(2)  .0664(5) Uani d . 1 . C
  H3  .28024  .0600  -.2960  .080 Uiso d R 1 . H
  C4  .27119(12)  -.11595(14)  -.27746(14)  .0512(4) Uani d . 1 . C
  C5  .24019(12)  -.20009(14)  -.22722(15)  .0578(5) Uani d . 1 . C
  H5  .25066  -.28161  -.24444  .069 Uiso d R 1 . H
  C6  .18306(12)  -.1821(2)  -.16360(15)  .0579(5) Uani d . 1 . C
  H6  .16998  -.2554  -.11770  .070 Uiso d R 1 . H
  C7  .33137(12)  -.1293(2)  -.34578(14)  .0571(5) Uani d . 1 . C
  H7  .34949  -.0561  -.38294  .068 Uiso d R 1 . H
  C8  .44556(12)  -.1390(2)  -.4875(2)  .0640(5) Uani d . 1 . C
  H8  .43028  -.0563  -.4773  .077 Uiso d R 1 . H
  C9  .46542(12)  -.3090(2)  -.4471(2)  .0611(5) Uani d . 1 . C
  H9  .44066  -.3905  -.4192  .073 Uiso d R 1 . H
  O1  .10159(9)  -.05461(11)  -.08634(11)  .0718(4) Uani d U 1 . O
  H11  .07073  -.12318  -.07222  .086 Uiso d R 1 . H
  O1W  .5000  -.0672(2)  -.7500  .0933(6) Uani d S 1 . O
  HW1  .5097  -.1098(2)  -.6731  .112 Uiso d R 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  .0714(5)  .0627(9)  .0720(6)  .0007(6)  .0573(4)  -.0025(6)
  N2  .0643(5)  .0590(8)  .0663(6)  -.0027(6)  .0500(4)  -.0033(6)
  N3  .0786(6)  .0777(10)  .0797(6)  -.0026(8)  .0627(5)  .0006(7)
  N4  .0686(6)  .0775(10)  .0756(7)  -.0004(7)  .0551(5)  -.0053(7)
  C1  .0617(6)  .0610(10)  .0637(6)  -.0037(7)  .0481(5)  -.0055(7)
  C2  .0953(8)  .0492(10)  .0965(8)  -.0026(8)  .0771(6)  -.0040(8)
  C3  .0949(8)  .0476(10)  .0943(8)  -.0053(8)  .0754(6)  -.0022(8)
  C4  .0594(6)  .0524(9)  .0587(6)  -.0052(7)  .0421(5)  -.0056(7)
  C5  .0707(7)  .0504(10)  .0744(8)  -.0026(8)  .0526(6)  -.0021(7)
  C6  .0712(7)  .0524(10)  .0727(7)  -.0043(8)  .0528(5)  .0006(7)
  C7  .0694(7)  .0545(10)  .0696(7)  -.0060(8)  .0513(6)  -.0067(7)
  C8  .0757(7)  .0663(11)  .0776(8)  -.0034(9)  .0590(6)  .0017(8)
  C9  .0666(7)  .0657(11)  .0754(7)  -.0004(8)  .0537(5)  -.0070(8)
  O1  .0866(5)  .0743(8)  .0895(5)  -.0024(6)  .0703(4)  -.0038(5)
  O1W  .1481(11)  .0615(12)  .1233(10)  .000  .1077(8)  .000
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 C7 . 1.267(2) yes
  N1 N2 . 1.409(2) yes
  N2 C9 . 1.357(2) yes
  N2 C8 . 1.362(2) yes
  N3 C8 . 1.304(3) yes
  N3 N4 . 1.383(2) yes
  N4 C9 . 1.302(2) yes
  C1 O1 . 1.350(2) yes
  C1 C2 . 1.381(3) ?
  C1 C6 . 1.388(3) ?
  C2 C3 . 1.382(3) ?
  C3 C4 . 1.386(3) ?
  C4 C5 . 1.388(3) ?
  C4 C7 . 1.456(3) yes
  C5 C6 . 1.379(3) ?