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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100231.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_2100231
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  46
_journal_page_last  57
_chemical_name_common  'Hemi-quinol pyridine adduct'
_chemical_formula_moiety  C3H3O(C5H5N)
_chemical_formula_sum  'C16 H16 N2 O2'
_chemical_formula_weight  268.31
_symmetry_cell_setting  Monoclinic
_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_
_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  6.4990(9)
_cell_length_b  16.459(2)
_cell_length_c  7.1794(10)
_cell_angle_alpha  90.00
_cell_angle_beta  112.986(3)
_cell_angle_gamma  90.00
_cell_volume  707.00(17)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.260
_diffrn_ambient_temperature  150(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
  O1A 0.2880(3) 0.55053(12) 0.6023(3) 0.0386(5) Uani d . 1 . . O
  H1A 0.185(5) 0.5848(19) 0.587(5) 0.047(9) Uiso d . 1 . . H
  C1A 0.3901(4) 0.52595(13) 0.7995(4) 0.0289(6) Uani d . 1 . . C
  C2A 0.5991(4) 0.49064(14) 0.8625(4) 0.0311(6) Uani d . 1 . . C
  H2A 0.6676 0.4835 0.7684 0.037 Uiso calc R 1 . . H
  C3A 0.7104(4) 0.46540(13) 1.0613(4) 0.0298(6) Uani d . 1 . . C
  H3A 0.8553 0.4422 1.1029 0.036 Uiso calc R 1 . . H
  N1S -0.0211(4) 0.66756(14) 0.5710(3) 0.0391(6) Uani d . 1 . . N
  C2S -0.2294(5) 0.64719(17) 0.5387(4) 0.0411(7) Uani d . 1 . . C
  H2S -0.2681 0.5912 0.5268 0.049 Uiso calc R 1 . . H
  C3S -0.3923(5) 0.7035(2) 0.5217(5) 0.0490(8) Uani d . 1 . . C
  H3S -0.5401 0.6867 0.4991 0.059 Uiso calc R 1 . . H
  C4S -0.3371(6) 0.7842(2) 0.5381(5) 0.0529(9) Uani d . 1 . . C
  H4S -0.4465 0.8243 0.5262 0.064 Uiso calc R 1 . . H
  C5S -0.1237(6) 0.80628(17) 0.5715(5) 0.0478(8) Uani d . 1 . . C
  H5S -0.0816 0.8619 0.5843 0.057 Uiso calc R 1 . . H
  C6S 0.0292(5) 0.74662(19) 0.5864(4) 0.0424(7) Uani d . 1 . . C
  H6S 0.1777 0.7622 0.6087 0.051 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
  O1A 0.0470(12) 0.0361(10) 0.0359(11) 0.0159(9) 0.0196(9) 0.0060(8)
  C1A 0.0372(14) 0.0188(10) 0.0339(14) 0.0007(10) 0.0174(11) 0.0000(9)
  C2A 0.0400(14) 0.0241(11) 0.0379(15) -0.0003(10) 0.0248(12) 0.0000(10)
  C3A 0.0287(13) 0.0226(11) 0.0413(15) 0.0040(9) 0.0173(11) 0.0016(10)
  N1S 0.0489(14) 0.0387(12) 0.0299(13) 0.0180(11) 0.0157(11) 0.0046(9)
  C2S 0.064(2) 0.0326(13) 0.0267(14) -0.0033(13) 0.0174(14) 0.0020(11)
  C3S 0.0378(16) 0.077(2) 0.0375(17) 0.0067(15) 0.0199(13) 0.0143(15)
  C4S 0.073(2) 0.0548(18) 0.0429(19) 0.0372(17) 0.0354(17) 0.0204(15)
  C5S 0.085(2) 0.0278(13) 0.0393(17) 0.0038(14) 0.0337(17) 0.0009(11)
  C6S 0.0404(16) 0.0544(17) 0.0340(16) -0.0028(13) 0.0164(13) -0.0018(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
  O1A C1A . 1.370(3) ?
  O1A H1A . 0.85(3) ?
  C1A C2A . 1.382(3) ?
  C1A C3A 3_667 1.398(3) ?
  C2A C3A . 1.388(4) ?
  C2A H2A . 0.9500 ?
  C3A C1A 3_667 1.398(3) ?
  C3A H3A . 0.9500 ?
  N1S C2S . 1.324(4) ?
  N1S C6S . 1.336(4) ?
  C2S C3S . 1.376(4) ?
  C2S H2S . 0.9500 ?
  C3S C4S . 1.368(5) ?
  C3S H3S . 0.9500 ?
  C4S C5S . 1.361(5) ?
  C4S H4S . 0.9500 ?
  C5S C6S . 1.371(4) ?
  C5S H5S . 0.9500 ?
  C6S H6S . 0.9500 ?
_cod_database_code 2100231