#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100230.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_2100230
_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:2Morpholine '
_chemical_formula_moiety  2(C4H9NO)(C6H6O2)
_chemical_formula_sum  'C14 H28 N2 O4'
_chemical_formula_weight  284.36
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_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  6.6652(13)
_cell_length_b  5.5881(11)
_cell_length_c  20.034(4)
_cell_angle_alpha  90.00
_cell_angle_beta  94.942(4)
_cell_angle_gamma  90.00
_cell_volume  743.4(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.270
_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 1.1444(3) 0.7562(4) -0.01502(10) 0.0291(5) Uani d . 1 . . O
  H1A 1.148(5) 0.861(7) -0.0466(18) 0.038(9) Uiso d . 1 . . H
  C1A 1.3221(3) 0.6347(5) -0.00838(12) 0.0199(5) Uani d . 1 . . C
  C2A 1.4933(3) 0.7076(4) -0.03813(12) 0.0203(5) Uani d . 1 . . C
  H2A 1.4895 0.8497 -0.0642 0.024 Uiso calc R 1 . . H
  C3A 1.6694(3) 0.5742(5) -0.02995(12) 0.0206(5) Uani d . 1 . . C
  H3A 1.7851 0.6255 -0.0506 0.025 Uiso calc R 1 . . H
  N1S 0.9012(3) 0.8769(4) 0.10161(11) 0.0233(5) Uani d . 1 . . N
  H1S 0.927(5) 0.777(6) 0.0715(16) 0.030(8) Uiso d . 1 . . H
  C2S 0.7391(4) 0.7839(5) 0.13987(13) 0.0260(6) Uani d . 1 . . C
  H2S1 0.6238 0.7347 0.1084 0.031 Uiso calc R 1 . . H
  H2S2 0.6923 0.9126 0.1687 0.031 Uiso calc R 1 . . H
  C3S 0.8086(5) 0.5731(6) 0.18289(15) 0.0359(7) Uani d . 1 . . C
  H3S1 0.6973 0.5191 0.2090 0.043 Uiso calc R 1 . . H
  H3S2 0.8444 0.4392 0.1538 0.043 Uiso calc R 1 . . H
  O4S 0.9797(3) 0.6344(4) 0.22794(10) 0.0371(6) Uani d . 1 . . O
  C5S 1.1419(4) 0.7109(6) 0.19133(14) 0.0341(7) Uani d . 1 . . C
  H5S1 1.1842 0.5771 0.1633 0.041 Uiso calc R 1 . . H
  H5S2 1.2580 0.7554 0.2231 0.041 Uiso calc R 1 . . H
  C6S 1.0827(4) 0.9228(5) 0.14695(14) 0.0314(7) Uani d . 1 . . C
  H6S1 1.0583 1.0627 0.1755 0.038 Uiso calc R 1 . . H
  H6S2 1.1957 0.9631 0.1200 0.038 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 0.0197(9) 0.0267(11) 0.0417(11) 0.0056(8) 0.0073(7) 0.0141(9)
  C1A 0.0171(11) 0.0176(12) 0.0245(12) 0.0008(9) -0.0007(8) 0.0004(9)
  C2A 0.0213(12) 0.0155(12) 0.0241(12) -0.0003(9) 0.0013(9) 0.0023(9)
  C3A 0.0172(11) 0.0206(13) 0.0244(12) -0.0027(9) 0.0035(8) 0.0007(9)
  N1S 0.0243(11) 0.0204(12) 0.0247(11) 0.0034(9) -0.0004(8) 0.0008(9)
  C2S 0.0244(12) 0.0275(14) 0.0261(12) 0.0021(11) 0.0024(9) 0.0011(10)
  C3S 0.0392(16) 0.0321(16) 0.0367(15) -0.0015(13) 0.0046(12) 0.0109(12)
  O4S 0.0404(12) 0.0414(13) 0.0286(10) 0.0061(10) -0.0019(8) 0.0092(9)
  C5S 0.0323(14) 0.0334(17) 0.0349(15) 0.0055(12) -0.0068(11) 0.0035(12)
  C6S 0.0269(13) 0.0269(15) 0.0389(15) 0.0008(11) -0.0055(11) 0.0055(12)
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 . 1.362(3) ?
  O1A H1A . 0.86(4) ?
  C1A C2A . 1.393(3) ?
  C1A C3A 3_865 1.396(3) ?
  C2A C3A . 1.388(3) ?
  C2A H2A . 0.9500 ?
  C3A C1A 3_865 1.396(3) ?
  C3A H3A . 0.9500 ?
  N1S C6S . 1.471(3) ?
  N1S C2S . 1.472(3) ?
  N1S H1S . 0.85(3) ?
  C2S C3S . 1.509(4) ?
  C2S H2S1 . 0.9900 ?
  C2S H2S2 . 0.9900 ?
  C3S O4S . 1.433(4) ?
  C3S H3S1 . 0.9900 ?
  C3S H3S2 . 0.9900 ?
  O4S C5S . 1.424(4) ?
  C5S C6S . 1.513(4) ?
  C5S H5S1 . 0.9900 ?
  C5S H5S2 . 0.9900 ?
  C6S H6S1 . 0.9900 ?
  C6S H6S2 . 0.9900 ?
_cod_database_code 2100230