#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007140.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_2007140
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  515
_journal_page_last  517
_publ_section_title
;
3-Picoline N-Oxide and Hydroquinone (2:1 Complex)
;
loop_
_publ_author_name
  'Moreno-Fuquen, Rodolfo'
  'Gambardella, Maria Teresa do Prado'
  'Valderrama-N, Jaime'
_chemical_formula_moiety  '2C6 H7 N O,C6 H6 O2'
_chemical_formula_sum  'C12 H13 N1 O3'
_chemical_formula_weight  328.37
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_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  11.2065(5)
_cell_length_b  6.0273(4)
_cell_length_c  12.7077(5)
_cell_angle_alpha  90.00
_cell_angle_beta  105.10(3)
_cell_angle_gamma  90.00
_cell_volume  828.69(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.316
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  .040
_refine_ls_wR_factor_obs  .123
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  .73492(10)  -.5810(2)  .83850(10)  .0609(4) Uani d . 1 . O
  N1  .85135(10)  -.5290(2)  .84389(9)  .0435(3) Uani d . 1 . N
  C7  .92121(13)  -.6700(2)  .80249(11)  .0445(4) Uani d . 1 . C
  H7  .88669(13)  -.8011(2)  .76962(11)  .076 Uiso calc R 1 . H
  C8 1.04303(13)  -.6217(3)  .80841(11)  .0455(4) Uani d . 1 . C
  C9 1.09199(14)  -.4256(3)  .85758(12)  .0509(4) Uani d . 1 . C
  H9 1.17434(14)  -.3903(3)  .86382(12)  .076 Uiso calc R 1 . H
  C10 1.01846(15)  -.2828(3)  .89718(13)  .0519(4) Uani d . 1 . C
  H10 1.05089(15)  -.1497(3)  .92927(13)  .076 Uiso calc R 1 . H
  C11  .89745(14)  -.3358(2)  .88961(12)  .0482(4) Uani d . 1 . C
  H11  .84765(14)  -.2385(2)  .91598(12)  .076 Uiso calc R 1 . H
  C12 1.1184(2)  -.7806(3)  .76033(15)  .0645(5) Uani d . 1 . C
  H121 1.1891(2)  -.8284(3)  .81614(15)  .076 Uiso calc R 1 . H
  H122 1.1453(2)  -.7075(3)  .70341(15)  .076 Uiso calc R 1 . H
  H123 1.0688(2)  -.9070(3)  .73081(15)  .076 Uiso calc R 1 . H
  O2  .72068(10)  -.9499(2)  .94383(10)  .0568(4) Uani d . 1 . O
  HO2  .7205(19)  -.813(4)  .9073(17)  .076 Uiso d . 1 . H
  C1  .61082(12)  -.9708(2)  .97029(11)  .0407(3) Uani d . 1 . C
  C2  .52438(13)  -.8013(2)  .95551(12)  .0441(4) Uani d . 1 . C
  H2  .54005(13)  -.6671(2)  .92554(12)  .076 Uiso calc R 1 . H
  C6  .58512(13) -1.1696(2) 1.01493(12)  .0453(4) Uani d . 1 . C
  H6  .64219(13) -1.2849(2) 1.02513(12)  .076 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  .0372(6)  .0608(7)  .0873(8)  -.0007(5)  .0209(5)  .0151(6)
  N1  .0370(6)  .0451(7)  .0489(6)  .0005(5)  .0122(5)  .0098(5)
  C7  .0430(8)  .0438(8)  .0450(7)  -.0001(6)  .0083(6)  .0023(6)
  C8  .0428(7)  .0557(9)  .0387(7)  .0040(6)  .0118(5)  .0070(6)
  C9  .0415(7)  .0592(10)  .0524(8)  -.0077(6)  .0129(6)  .0070(7)
  C10  .0549(9)  .0453(8)  .0541(8)  -.0076(6)  .0114(7)  .0010(6)
  C11  .0531(8)  .0436(8)  .0503(8)  .0044(6)  .0174(6)  .0049(6)
  C12  .0563(10)  .0803(12)  .0598(10)  .0109(9)  .0201(8)  -.0065(9)
  O2  .0427(6)  .0507(7)  .0830(8)  .0013(5)  .0275(5)  .0037(6)
  C1  .0359(7)  .0406(7)  .0453(7)  -.0013(5)  .0104(5)  -.0044(5)
  C2  .0434(7)  .0364(7)  .0522(8)  .0002(5)  .0119(6)  .0038(6)
  C6  .0398(7)  .0373(7)  .0579(8)  .0057(5)  .0111(6)  .0005(6)
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 N1 . 1.3262(15) y
  N1 C11 . 1.343(2) y
  N1 C7 . 1.351(2) y
  C7 C8 . 1.378(2) ?
  C8 C9 . 1.382(2) ?
  C8 C12 . 1.508(2) y
  C9 C10 . 1.374(2) ?
  C10 C11 . 1.372(2) ?
  O2 C1 . 1.364(2) y
  C1 C2 . 1.387(2) y
  C1 C6 . 1.388(2) y
  C2 C6 3_637 1.385(2) ?
  C6 C2 3_637 1.385(2) ?