#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008084.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_2008084
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  89
_journal_page_last  91
_publ_section_title
;
o-Chlorobenzaldehyde nicotinoylhydrazone dihydrate
;
loop_
_publ_author_name
  'Zhong-lin Lu'
  'Bei-sheng Kang'
  'Hoong-Kun Fun'
  'Ibrahim Abdul Razak'
  'Kandasamy Chinnakali'
_chemical_formula_moiety  'C13 H10 Cl N3 O , 2H2 O'
_chemical_formula_sum  'C13 H14 Cl N3 O3'
_chemical_formula_weight  295.72
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.7970(6)
_cell_length_b  9.4921(7)
_cell_length_c  9.7074(7)
_cell_angle_alpha  89.506(2)
_cell_angle_beta  74.124(2)
_cell_angle_gamma  79.242(2)
_cell_volume  678.21(9)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.448
_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_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
  Cl 1.14739(9) -0.41769(6) 0.37853(6) 0.05421(19) Uani d . 1 . . Cl
  O1 0.5981(2) 0.25254(17) 0.39387(16) 0.0529(4) Uani d . 1 . . O
  O1W 0.7051(3) -0.1704(2) 0.7015(2) 0.0602(5) Uani d . 1 . . O
  O2W 1.0190(3) -0.2946(2) 0.7607(2) 0.0554(4) Uani d . 1 . . O
  N1 0.2230(3) 0.4187(2) 0.7693(2) 0.0518(5) Uani d . 1 . . N
  N2 0.7198(2) 0.05904(18) 0.49690(18) 0.0386(4) Uani d . 1 . . N
  N3 0.8478(2) 0.01240(17) 0.36856(17) 0.0376(4) Uani d . 1 . . N
  C1 0.2085(3) 0.3420(2) 0.8862(2) 0.0475(5) Uani d . 1 . . C
  C2 0.3174(3) 0.2112(2) 0.8900(2) 0.0461(5) Uani d . 1 . . C
  C3 0.4475(3) 0.1533(2) 0.7665(2) 0.0418(4) Uani d . 1 . . C
  C4 0.4645(2) 0.2299(2) 0.6426(2) 0.0348(4) Uani d . 1 . . C
  C5 0.3499(3) 0.3624(2) 0.6506(2) 0.0455(5) Uani d . 1 . . C
  C6 0.5990(3) 0.1822(2) 0.5004(2) 0.0368(4) Uani d . 1 . . C
  C7 0.9504(3) -0.1087(2) 0.3697(2) 0.0363(4) Uani d . 1 . . C
  C8 1.0866(2) -0.17194(19) 0.23774(19) 0.0334(4) Uani d . 1 . . C
  C9 1.1229(3) -0.0932(2) 0.1134(2) 0.0399(4) Uani d . 1 . . C
  C10 1.2374(3) -0.1567(2) -0.0145(2) 0.0468(5) Uani d . 1 . . C
  C11 1.3174(3) -0.3002(2) -0.0218(2) 0.0488(5) Uani d . 1 . . C
  C12 1.2891(3) -0.3791(2) 0.0994(2) 0.0450(5) Uani d . 1 . . C
  C13 1.1763(3) -0.3143(2) 0.2280(2) 0.0360(4) Uani d . 1 . . C
  H1 0.119(4) 0.384(3) 0.964(3) 0.057(7) Uiso d . 1 . . H
  H2 0.304(4) 0.166(3) 0.981(3) 0.070(9) Uiso d . 1 . . H
  H3 0.524(4) 0.068(3) 0.767(3) 0.066(8) Uiso d . 1 . . H
  H5 0.364(4) 0.418(3) 0.570(3) 0.065(8) Uiso d . 1 . . H
  H7 0.937(3) -0.159(3) 0.455(3) 0.053(7) Uiso d . 1 . . H
  H9 1.071(3) -0.001(2) 0.123(2) 0.035(5) Uiso d . 1 . . H
  H10 1.252(4) -0.096(3) -0.100(3) 0.068(8) Uiso d . 1 . . H
  H11 1.394(4) -0.350(3) -0.110(3) 0.061(7) Uiso d . 1 . . H
  H12 1.334(4) -0.478(3) 0.100(3) 0.057(7) Uiso d . 1 . . H
  H1N2 0.717(4) 0.000(3) 0.567(3) 0.057(7) Uiso d . 1 . . H
  H1W1 0.792(5) -0.211(4) 0.716(4) 0.082(12) Uiso d . 1 . . H
  H2W1 0.641(5) -0.219(4) 0.685(4) 0.091(14) Uiso d . 1 . . H
  H1W2 1.069(5) -0.373(4) 0.765(4) 0.076(10) Uiso d . 1 . . H
  H2W2 1.100(5) -0.254(4) 0.731(4) 0.086(12) Uiso 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
  Cl 0.0674(4) 0.0434(3) 0.0470(3) -0.0046(2) -0.0122(3) 0.0156(2)
  O1 0.0558(9) 0.0529(9) 0.0385(8) 0.0050(7) -0.0044(7) 0.0120(6)
  O1W 0.0629(12) 0.0465(9) 0.0685(12) -0.0016(9) -0.0200(10) 0.0132(8)
  O2W 0.0520(10) 0.0441(9) 0.0628(11) 0.0004(8) -0.0103(8) 0.0071(8)
  N1 0.0493(10) 0.0405(9) 0.0533(11) 0.0068(8) -0.0043(8) -0.0022(8)
  N2 0.0389(9) 0.0372(8) 0.0319(8) 0.0016(7) -0.0028(7) 0.0005(6)
  N3 0.0373(8) 0.0383(8) 0.0318(8) -0.0025(7) -0.0034(6) -0.0034(6)
  C1 0.0424(11) 0.0456(11) 0.0440(11) -0.0028(9) 0.0018(9) -0.0073(9)
  C2 0.0507(12) 0.0430(11) 0.0379(10) -0.0061(9) -0.0030(9) 0.0010(8)
  C3 0.0447(11) 0.0354(9) 0.0385(10) 0.0003(8) -0.0059(8) 0.0033(8)
  C4 0.0335(9) 0.0335(9) 0.0349(9) -0.0039(7) -0.0068(7) -0.0005(7)
  C5 0.0440(11) 0.0398(10) 0.0459(11) 0.0016(8) -0.0078(9) 0.0053(8)
  C6 0.0371(9) 0.0365(9) 0.0342(9) -0.0047(8) -0.0071(7) 0.0019(7)
  C7 0.0392(10) 0.0357(9) 0.0305(9) -0.0036(8) -0.0063(7) -0.0004(7)
  C8 0.0349(9) 0.0323(8) 0.0306(9) -0.0039(7) -0.0067(7) -0.0014(7)
  C9 0.0441(11) 0.0343(9) 0.0355(10) -0.0004(8) -0.0064(8) 0.0019(7)
  C10 0.0506(12) 0.0471(11) 0.0350(10) -0.0010(9) -0.0047(9) 0.0057(8)
  C11 0.0508(12) 0.0501(12) 0.0355(10) 0.0042(10) -0.0041(9) -0.0056(9)
  C12 0.0477(11) 0.0341(10) 0.0452(11) 0.0051(9) -0.0083(9) -0.0042(8)
  C13 0.0391(10) 0.0343(9) 0.0341(9) -0.0065(7) -0.0098(7) 0.0042(7)
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
  Cl C13 . 1.7393(19) yes
  O1 C6 . 1.227(2) yes
  N1 C1 . 1.333(3) yes
  N1 C5 . 1.335(3) yes
  N2 C6 . 1.352(3) yes
  N2 N3 . 1.382(2) yes
  N3 C7 . 1.274(2) yes
  C1 C2 . 1.373(3) ?
  C2 C3 . 1.380(3) ?
  C3 C4 . 1.388(3) ?
  C4 C5 . 1.389(3) ?
  C4 C6 . 1.501(3) ?
  C7 C8 . 1.470(3) ?
  C8 C13 . 1.392(3) ?
  C8 C9 . 1.405(3) ?
  C9 C10 . 1.381(3) ?
  C10 C11 . 1.382(3) ?
  C11 C12 . 1.378(3) ?
  C12 C13 . 1.386(3) ?