#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014398.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_2014398
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  o47
_journal_page_last  o49
_publ_section_title
;
Pyrrole-2-carbaldehyde isonicotinoylhydrazone monohydrate redetermined at 120K
;
loop_
_publ_author_name
  'Wardell, Solange M. S. V.'
  'de Souza, Marcus V. N.'
  'Wardell, James L.'
  'Low, John N.'
  'Glidewell, Christopher'
_chemical_formula_moiety  'C11 H10 N4 O , H2 O'
_chemical_formula_sum  'C11 H12 N4 O2'
_chemical_formula_iupac  'C11 H10 N4 O , H2 O'
_chemical_formula_weight  232.25
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  6.4224(3)
_cell_length_b  7.2115(5)
_cell_length_c  23.6073(16)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1093.38(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.411
_diffrn_ambient_temperature  120(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
  O1 0.6865(6) 0.2980(5) 0.66359(13) 0.0284(8) Uani d . 1 . . O
  N11 0.1197(7) 0.3659(6) 0.80686(15) 0.0246(9) Uani d . 1 . . N
  N17 0.4058(7) 0.2053(5) 0.61219(13) 0.0210(9) Uani d . 1 . . N
  N21 0.7902(6) -0.0358(5) 0.49180(14) 0.0204(9) Uani d . 1 . . N
  N27 0.5395(6) 0.1447(5) 0.56955(14) 0.0195(8) Uani d . 1 . . N
  C12 0.0430(8) 0.3915(6) 0.75496(18) 0.0225(10) Uani d . 1 . . C
  C13 0.1532(7) 0.3589(6) 0.70543(17) 0.0186(10) Uani d . 1 . . C
  C14 0.3577(7) 0.3029(6) 0.70943(17) 0.0159(9) Uani d . 1 . . C
  C15 0.4432(8) 0.2752(6) 0.76360(17) 0.0239(11) Uani d . 1 . . C
  C16 0.3173(9) 0.3077(7) 0.81000(18) 0.0281(12) Uani d . 1 . . C
  C17 0.4967(7) 0.2699(6) 0.65957(17) 0.0188(9) Uani d . 1 . . C
  C22 0.5847(7) -0.0004(6) 0.48168(17) 0.0175(9) Uani d . 1 . . C
  C23 0.5351(8) -0.0775(6) 0.42930(18) 0.0223(10) Uani d . 1 . . C
  C24 0.7161(8) -0.1591(6) 0.40792(18) 0.0229(11) Uani d . 1 . . C
  C25 0.8724(8) -0.1323(6) 0.44730(18) 0.0227(11) Uani d . 1 . . C
  C26 0.4532(8) 0.0856(6) 0.52368(16) 0.0214(10) Uani d . 1 . . C
  O2 0.9913(5) 0.0839(4) 0.59806(12) 0.0215(8) Uani d . 1 . . O
  H12 -0.0961 0.4349 0.7517 0.027 Uiso calc R 1 . . H
  H13 0.0890 0.3749 0.6695 0.022 Uiso calc R 1 . . H
  H15 0.5832 0.2355 0.7682 0.029 Uiso calc R 1 . . H
  H16 0.3747 0.2874 0.8466 0.034 Uiso calc R 1 . . H
  H17 0.2741 0.1722 0.6103 0.025 Uiso d R 1 . . H
  H21 0.8591 -0.0017 0.5223 0.024 Uiso calc R 1 . . H
  H23 0.4027 -0.0750 0.4114 0.029 Uiso calc R 1 . . H
  H24 0.7293 -0.2218 0.3727 0.030 Uiso calc R 1 . . H
  H25 1.0123 -0.1737 0.4440 0.030 Uiso calc R 1 . . H
  H26 0.3076 0.0982 0.5177 0.026 Uiso calc R 1 . . H
  H2A 0.8869 0.1511 0.6042 0.026 Uiso d R 1 . . H
  H2B 0.9824 0.0006 0.6228 0.026 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
  O1 0.0255(19) 0.0358(19) 0.0238(16) 0.0008(18) 0.0024(16) -0.0079(15)
  N11 0.027(2) 0.028(2) 0.0193(18) -0.002(2) 0.0027(16) -0.0031(16)
  N17 0.026(2) 0.0214(18) 0.0153(17) 0.0001(18) 0.0024(15) -0.0037(15)
  N21 0.027(2) 0.0187(19) 0.0155(16) 0.0018(17) 0.0005(16) -0.0006(15)
  N27 0.025(2) 0.0180(17) 0.0158(16) 0.0027(17) 0.0038(16) -0.0022(14)
  C12 0.028(3) 0.018(2) 0.022(2) 0.003(2) 0.000(2) -0.0032(18)
  C13 0.017(2) 0.022(2) 0.018(2) 0.0004(19) -0.0024(18) -0.0005(17)
  C14 0.014(2) 0.0151(19) 0.0182(19) 0.0006(18) 0.0014(17) -0.0020(16)
  C15 0.029(3) 0.022(2) 0.020(2) 0.001(2) -0.002(2) -0.0006(18)
  C16 0.037(3) 0.034(3) 0.014(2) 0.003(3) -0.001(2) 0.0036(19)
  C17 0.018(2) 0.019(2) 0.019(2) 0.0025(19) -0.0003(18) -0.0008(17)
  C22 0.019(2) 0.017(2) 0.0168(19) 0.0012(19) 0.0001(18) 0.0005(16)
  C23 0.026(3) 0.023(2) 0.018(2) -0.004(2) -0.001(2) -0.0003(17)
  C24 0.033(3) 0.020(2) 0.016(2) 0.000(2) 0.006(2) -0.0024(18)
  C25 0.028(3) 0.018(2) 0.022(2) 0.004(2) 0.007(2) -0.0009(18)
  C26 0.028(3) 0.021(2) 0.016(2) 0.000(2) -0.0001(19) 0.0018(16)
  O2 0.0223(18) 0.0231(15) 0.0192(14) 0.0020(14) 0.0010(14) 0.0013(13)
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
  N11 C12 . 1.333(6) no
  N11 C16 . 1.339(7) no
  C12 C13 . 1.387(6) no
  C12 H12 . 0.95 no
  C13 C14 . 1.377(6) no
  C13 H13 . 0.95 no
  C14 C15 . 1.406(6) no
  C14 C17 . 1.497(6) y
  C17 N17 . 1.345(5) y
  N17 N27 . 1.393(5) y
  N27 C26 . 1.289(5) y
  C26 C22 . 1.442(6) y
  C15 C16 . 1.382(6) no
  C15 H15 . 0.95 no
  C16 H16 . 0.95 no
  C17 O1 . 1.240(6) no
  N17 H17 . 0.88 no
  N21 C22 . 1.365(6) y
  C22 C23 . 1.393(6) y
  C23 C24 . 1.397(7) y
  C24 C25 . 1.382(7) y
  C25 N21 . 1.366(5) y
  N21 H21 . 0.88 no
  C23 H23 . 0.95 no
  C24 H24 . 0.95 no
  C25 H25 . 0.95 no
  C26 H26 . 0.95 no
  O2 H2A . 0.84 no
  O2 H2B . 0.84 no
_cod_database_code 2014398