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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100228.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_2100228
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  46
_journal_page_last  57
_chemical_name_common  'Quinol:pyrazine'
_chemical_formula_moiety  'C6H6O2.C4H4N2'
_chemical_formula_sum  'C10 H10 N2 O2'
_chemical_formula_weight  190.20
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_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  8.901(3)
_cell_length_b  7.666(2)
_cell_length_c  6.984(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.091(6)
_cell_angle_gamma  90.00
_cell_volume  476.6(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.325
_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 0.71445(11) 0.46037(14) 0.14967(15) 0.0260(3) Uani d . 1 . . O
  C1A 0.85553(15) 0.47662(18) 0.0737(2) 0.0199(3) Uani d . 1 . . C
  C2A 0.94287(15) 0.61663(18) 0.1331(2) 0.0216(3) Uani d . 1 . . C
  H2A 0.9043 0.6967 0.2245 0.026 Uiso calc R 1 . . H
  C3A 1.08664(15) 0.64018(18) 0.05933(19) 0.0219(3) Uani d . 1 . . C
  H3A 1.1456 0.7366 0.1002 0.026 Uiso calc R 1 . . H
  N1S 0.57307(13) 0.15072(16) 0.05990(17) 0.0258(3) Uani d . 1 . . N
  C2S 0.62719(17) -0.0078(2) 0.0975(2) 0.0279(4) Uani d . 1 . . C
  H2S 0.7185 -0.0180 0.1671 0.033 Uiso calc R 1 . . H
  C3S 0.55474(16) -0.15751(19) 0.0385(2) 0.0259(4) Uani d . 1 . . C
  H3S 0.5971 -0.2679 0.0688 0.031 Uiso calc R 1 . . H
  H1A 0.670(2) 0.358(3) 0.117(3) 0.049(6) 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
  O1A 0.0221(5) 0.0202(6) 0.0358(6) -0.0040(4) 0.0053(4) -0.0034(4)
  C1A 0.0204(7) 0.0179(7) 0.0215(6) 0.0003(5) -0.0016(5) 0.0031(5)
  C2A 0.0255(7) 0.0168(7) 0.0224(7) 0.0007(5) 0.0000(5) -0.0036(5)
  C3A 0.0236(7) 0.0163(7) 0.0256(7) -0.0037(5) -0.0035(5) -0.0016(5)
  N1S 0.0261(7) 0.0216(7) 0.0297(7) -0.0054(5) 0.0046(5) -0.0035(5)
  C2S 0.0245(7) 0.0293(9) 0.0297(8) -0.0009(6) -0.0023(6) -0.0013(6)
  C3S 0.0270(8) 0.0217(8) 0.0292(8) 0.0012(6) 0.0054(6) 0.0024(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
  O1A C1A . 1.3696(17) ?
  O1A H1A . 0.91(2) ?
  C1A C2A . 1.3882(19) ?
  C1A C3A 3_765 1.390(2) ?
  C2A C3A . 1.392(2) ?
  C2A H2A . 0.9500 ?
  C3A C1A 3_765 1.390(2) ?
  C3A H3A . 0.9500 ?
  N1S C3S 3_655 1.3291(19) ?
  N1S C2S . 1.333(2) ?
  C2S C3S . 1.379(2) ?
  C2S H2S . 0.9500 ?
  C3S N1S 3_655 1.3291(19) ?
  C3S H3S . 0.9500 ?