#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100232.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_2100232
_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:2Piperidine'
_chemical_formula_moiety  2(C5H11N)(C6H6O2)
_chemical_formula_sum  'C16 H28 N2 O2'
_chemical_formula_weight  280.40
_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  10.4230(15)
_cell_length_b  5.2619(7)
_cell_length_c  15.221(2)
_cell_angle_alpha  90.00
_cell_angle_beta  109.920(3)
_cell_angle_gamma  90.00
_cell_volume  784.84(19)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.187
_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
  C1A 0.87876(17) 0.0277(3) 0.42372(10) 0.0315(4) Uani d . 1 . . C
  O1A 0.75868(13) 0.0445(2) 0.34998(8) 0.0396(3) Uani d . 1 . . O
  H1A 0.754(2) 0.195(5) 0.3174(15) 0.069(7) Uiso d . 1 . . H
  C2A 0.98205(17) 0.2081(3) 0.44194(10) 0.0319(4) Uani d . 1 . . C
  H2A 0.9705 0.3516 0.4021 0.038 Uiso calc R 1 . . H
  C3A 1.10111(17) 0.1811(3) 0.51729(10) 0.0324(4) Uani d . 1 . . C
  H3A 1.1702 0.3071 0.5290 0.039 Uiso calc R 1 . . H
  N1S 1.27883(15) -0.0133(3) 0.25158(10) 0.0363(4) Uani d . 1 . . N
  H1S 1.274(2) 0.123(4) 0.2191(13) 0.057(6) Uiso d . 1 . . H
  C2S 1.41806(17) -0.0256(3) 0.31858(14) 0.0417(5) Uani d . 1 . . C
  H2S1 1.4370 0.1273 0.3589 0.050 Uiso calc R 1 . . H
  H2S2 1.4840 -0.0294 0.2847 0.050 Uiso calc R 1 . . H
  C3S 1.43466(17) -0.2609(3) 0.37798(13) 0.0432(5) Uani d . 1 . . C
  H3S1 1.5276 -0.2640 0.4251 0.052 Uiso calc R 1 . . H
  H3S2 1.4240 -0.4135 0.3381 0.052 Uiso calc R 1 . . H
  C4S 1.3303(2) -0.2683(3) 0.42704(11) 0.0462(5) Uani d . 1 . . C
  H4S1 1.3366 -0.4329 0.4598 0.055 Uiso calc R 1 . . H
  H4S2 1.3499 -0.1311 0.4743 0.055 Uiso calc R 1 . . H
  C5S 1.18863(17) -0.2353(3) 0.35791(11) 0.0379(4) Uani d . 1 . . C
  H5S1 1.1643 -0.3846 0.3159 0.045 Uiso calc R 1 . . H
  H5S2 1.1226 -0.2244 0.3916 0.045 Uiso calc R 1 . . H
  C6S 1.18007(16) 0.0017(3) 0.30107(11) 0.0361(4) Uani d . 1 . . C
  H6S1 1.0866 0.0202 0.2554 0.043 Uiso calc R 1 . . H
  H6S2 1.2001 0.1522 0.3426 0.043 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
  C1A 0.0443(10) 0.0314(8) 0.0235(7) -0.0110(7) 0.0179(7) -0.0094(6)
  O1A 0.0490(8) 0.0376(7) 0.0303(6) -0.0175(6) 0.0111(6) -0.0033(5)
  C2A 0.0500(10) 0.0258(8) 0.0261(8) -0.0132(7) 0.0209(7) -0.0075(6)
  C3A 0.0462(10) 0.0276(8) 0.0302(8) -0.0173(7) 0.0219(8) -0.0093(7)
  N1S 0.0476(9) 0.0318(8) 0.0342(7) 0.0126(7) 0.0201(7) 0.0134(6)
  C2S 0.0323(9) 0.0279(9) 0.0709(12) -0.0043(7) 0.0256(9) 0.0007(8)
  C3S 0.0268(9) 0.0313(9) 0.0551(11) 0.0045(7) -0.0073(8) 0.0029(8)
  C4S 0.0694(13) 0.0312(9) 0.0275(8) -0.0078(9) 0.0030(9) 0.0075(7)
  C5S 0.0400(10) 0.0449(10) 0.0358(9) -0.0195(8) 0.0222(8) -0.0145(8)
  C6S 0.0265(8) 0.0492(11) 0.0292(8) 0.0125(7) 0.0049(7) -0.0048(7)
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
  C1A O1A . 1.370(2) ?
  C1A C3A 3_756 1.389(2) ?
  C1A C2A . 1.391(2) ?
  O1A H1A . 0.93(2) ?
  C2A C3A . 1.380(2) ?
  C2A H2A . 0.9500 ?
  C3A C1A 3_756 1.389(2) ?
  C3A H3A . 0.9500 ?
  N1S C2S . 1.463(2) ?
  N1S C6S . 1.470(2) ?
  N1S H1S . 0.86(2) ?
  C2S C3S . 1.508(2) ?
  C2S H2S1 . 0.9900 ?
  C2S H2S2 . 0.9900 ?
  C3S C4S . 1.515(3) ?
  C3S H3S1 . 0.9900 ?
  C3S H3S2 . 0.9900 ?
  C4S C5S . 1.503(2) ?
  C4S H4S1 . 0.9900 ?
  C4S H4S2 . 0.9900 ?
  C5S C6S . 1.503(2) ?
  C5S H5S1 . 0.9900 ?
  C5S H5S2 . 0.9900 ?
  C6S H6S1 . 0.9900 ?
  C6S H6S2 . 0.9900 ?