#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007166.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_2007166
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  513
_journal_page_last  515
_publ_section_title
;
Pyridine N-Oxide and 4-Nitrophenol (1:1 Complex)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Moreno-Fuquen, Rodolfo'
  'De Almeida Santos, Regina Helena'
  'Francisco, Regina Helena Porto'
_chemical_formula_moiety  'C5 H5 N O . C6 H5 N O3'
_chemical_formula_sum  'C11 H10 N2 O4'
_chemical_formula_weight  234.21
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.983(4)
_cell_length_b  6.054(3)
_cell_length_c  22.5950(10)
_cell_angle_alpha  90.00
_cell_angle_beta  95.740(10)
_cell_angle_gamma  90.00
_cell_volume  1086.5(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  253
_exptl_crystal_density_diffrn  1.432
_diffrn_ambient_temperature  253
_refine_ls_R_factor_obs  .0382
_refine_ls_wR_factor_obs  .0995
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
  O1  .2173(2)  .6626(2)  .23858(5)  .0505(4) Uani d . 1 . O
  H1  .261(3)  .517(4)  .2400(10)
  .076 Uiso d . 1 . H
  O2  -.2022(2)  .7428(3)  -.00881(7)  .0794(5) Uani d . 1 . O
  O3  -.2277(2) 1.0709(3)  .02611(7)  .0814(5) Uani d . 1 . O
  N1  -.1732(2)  .8807(3)  .03060(7)  .0555(4) Uani d . 1 . N
  C1  .1211(2)  .7060(3)  .18809(7)  .0394(4) Uani d . 1 . C
  C2  .0938(2)  .5531(3)  .14181(8)  .0447(4) Uani d . 1 . C
  H2  .1411  .4129  .14593  .054 Uiso calc R 1 . H
  C3  -.0027(2)  .6090(3)  .09029(8)  .0480(5) Uani d . 1 . C
  H3  -.0211  .5075  .05942  .058 Uiso calc R 1 . H
  C4  -.0724(2)  .8188(3)  .08482(7)  .0426(4) Uani d . 1 . C
  C5  -.0478(2)  .9713(3)  .13042(9)  .0485(5) Uani d . 1 . C
  H5  -.0961 1.1109  .12624  .059 Uiso calc R 1 . H
  C6  .0483(2)  .9150(3)  .18172(8)  .0480(5) Uani d . 1 . C
  H6  .0652 1.0168  .21255  .058 Uiso calc R 1 . H
  O4  .3490(2)  .2783(2)  .24838(5)  .0540(4) Uani d . 1 . O
  N2  .4073(2)  .2460(2)  .30470(6)  .0403(4) Uani d . 1 . N
  C7  .4957(2)  .4060(3)  .33525(8)  .0451(4) Uani d . 1 . C
  H7  .5157  .5392  .31670  .054 Uiso calc R 1 . H
  C8  .5563(2)  .3736(3)  .39350(8)  .0482(5) Uani d . 1 . C
  H8  .6160  .4852  .41454  .058 Uiso calc R 1 . H
  C9  .5286(2)  .1755(3)  .42084(8)  .0521(5) Uani d . 1 . C
  H9  .5699  .1513  .46026  .064 Uiso calc R 1 . H
  C10  .4387(3)  .0140(3)  .38870(9)  .0545(5) Uani d . 1 . C
  H10  .4187  -.1207  .40647  .065 Uiso calc R 1 . H
  C11  .3785(2)  .0511(3)  .33047(8)  .0480(5) Uani d . 1 . C
  H11  .3179  -.0584  .30887  .058 Uiso calc 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  .0595(8)  .0411(7)  .0474(7)  .0020(6)  -.0117(6)  -.0004(6)
  O2  .0968(12)  .0858(12)  .0503(9)  .0173(10)  -.0184(8)  -.0111(8)
  O3  .1029(13)  .0590(10)  .0750(10)  .0155(9)  -.0267(9)  .0143(8)
  N1  .0595(10)  .0567(11)  .0480(9)  .0024(8)  -.0055(7)  .0071(8)
  C1  .0392(8)  .0362(9)  .0417(9)  -.0036(7)  -.0008(7)  .0022(7)
  C2  .0497(10)  .0328(9)  .0501(10)  .0026(8)  -.0023(8)  -.0012(7)
  C3  .0572(11)  .0422(10)  .0435(9)  .0012(8)  -.0009(8)  -.0057(8)
  C4  .0438(9)  .0408(10)  .0421(9)  -.0006(8)  -.0009(7)  .0046(7)
  C5  .0497(10)  .0356(9)  .0583(11)  .0033(8)  -.0043(8)  -.0012(8)
  C6  .0530(11)  .0370(9)  .0519(10)  .0026(8)  -.0052(8)  -.0087(8)
  O4  .0742(9)  .0450(7)  .0389(7)  .0110(6)  -.0127(6)  -.0035(5)
  N2  .0471(8)  .0346(7)  .0378(7)  .0062(6)  -.0034(6)  -.0034(6)
  C7  .0521(10)  .0355(9)  .0464(10)  .0003(8)  -.0011(8)  -.0014(7)
  C8  .0510(10)  .0468(10)  .0451(10)  -.0014(8)  -.0039(8)  -.0059(8)
  C9  .0602(12)  .0547(12)  .0398(9)  .0056(9)  -.0026(8)  .0035(8)
  C10  .0686(13)  .0427(10)  .0516(11)  .0005(9)  .0023(9)  .0061(8)
  C11  .0566(11)  .0355(9)  .0503(10)  -.0013(8)  -.0025(8)  -.0044(8)
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
  O1 C1 . 1.336(2) yes
  O1 H1 .  .95(3) yes
  O2 N1 . 1.226(2) yes
  O3 N1 . 1.232(2) yes
  N1 C4 . 1.446(2) yes
  C1 C6 . 1.394(2) ?
  C1 C2 . 1.397(2) ?
  C2 C3 . 1.372(2) ?
  C2 H2 .  .93 ?
  C3 C4 . 1.387(3) ?
  C3 H3 .  .93 ?
  C4 C5 . 1.383(3) ?
  C5 C6 . 1.367(3) ?
  C5 H5 .  .93 ?
  C6 H6 .  .93 ?
  O4 N2 . 1.325(2) yes
  N2 C11 . 1.346(2) yes
  N2 C7 . 1.348(2) yes
  C7 C8 . 1.370(2) ?
  C7 H7 .  .93 ?
  C8 C9 . 1.377(3) ?
  C8 H8 .  .93 ?
  C9 C10 . 1.376(3) ?
  C9 H9 .  .93 ?
  C10 C11 . 1.373(3) ?
  C10 H10 .  .93 ?
  C11 H11 .  .93 ?
_cod_database_code 2007166