#------------------------------------------------------------------------------
#$Date: 2009-11-16 02:43:51 +0100 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009096.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_2009096
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1874
_journal_page_last  1877
_publ_section_title
;
Hydrogen bonding in two piperidinium derivatives
;
_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_
_publ_author_name
  'Freytag, Matthias'
  'Jones*, Peter G.'
_chemical_formula_moiety  'C5 H12 N O 1+, I 1-'
_chemical_formula_sum  'C5 H12 I N O'
_chemical_formula_weight  229.06
_symmetry_cell_setting  monoclinic
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  7.7939(8)
_cell_length_b  12.3957(14)
_cell_length_c  7.9780(10)
_cell_angle_alpha  90.00
_cell_angle_beta  97.480(10)
_cell_angle_gamma  90.00
_cell_volume  764.20(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.991
_diffrn_ambient_temperature  173(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
  I  .667721(15)  .017017(10)  .263222(14)  .02190(6) Uani d . 1 . . I
  N  .2496(2)  .13039(13)  .1412(2)  .0238(3) Uani d . 1 . . N
  H1'  .345(3)  .0935(19)  .169(3)  .025(6) Uiso d . 1 . . H
  H2'  .185(4)  .093(2)  .068(3)  .042(7) Uiso d . 1 . . H
  O  .40215(18)  .40194(10)  .44136(17)  .0217(3) Uani d . 1 . . O
  H3'  .354(3)  .4108(19)  .514(3)  .029(7) Uiso d . 1 . . H
  C1  .1603(3)  .14806(17)  .2945(2)  .0283(4) Uani d . 1 . . C
  H1A  .1461  .0782  .3513  .034 Uiso calc R 1 . . H
  H1B  .0439  .1789  .2601  .034 Uiso calc R 1 . . H
  C2  .2658(3)  .22443(15)  .4160(2)  .0222(4) Uani d . 1 . . C
  H2A  .3781  .1904  .4580  .027 Uiso calc R 1 . . H
  H2B  .2034  .2383  .5142  .027 Uiso calc R 1 . . H
  C3  .2976(2)  .33061(14)  .3299(2)  .0172(3) Uani d . 1 . . C
  H3  .1842  .3660  .2905  .021 Uiso calc R 1 . . H
  C4  .3932(2)  .30883(14)  .1788(2)  .0196(4) Uani d . 1 . . C
  H4A  .4128  .3777  .1213  .023 Uiso calc R 1 . . H
  H4B  .5074  .2763  .2180  .023 Uiso calc R 1 . . H
  C5  .2890(3)  .23283(15)  .0550(2)  .0237(4) Uani d . 1 . . C
  H5A  .1795  .2682  .0076  .028 Uiso calc R 1 . . H
  H5B  .3554  .2164  -.0395  .028 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
  I  .02013(8)  .02256(9)  .02322(8)  .00091(5)  .00359(5)  .00099(4)
  N  .0212(9)  .0195(8)  .0297(8)  -.0018(7)  -.0002(7)  -.0065(6)
  O  .0229(7)  .0199(6)  .0222(6)  -.0025(5)  .0029(6)  -.0062(5)
  C1  .0245(10)  .0278(10)  .0337(10)  -.0091(8)  .0077(9)  -.0039(8)
  C2  .0220(10)  .0240(9)  .0215(8)  -.0057(8)  .0058(7)  .0001(6)
  C3  .0137(8)  .0170(8)  .0201(8)  .0013(7)  .0000(7)  -.0021(6)
  C4  .0211(9)  .0181(8)  .0196(8)  -.0033(7)  .0025(7)  -.0003(6)
  C5  .0257(10)  .0239(9)  .0205(8)  -.0004(8)  -.0006(8)  -.0025(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
  N C5 . 1.495(2) y
  N C1 . 1.500(2) y
  O C3 . 1.431(2) y
  C1 C2 . 1.518(3) ?
  C2 C3 . 1.520(2) ?
  C3 C4 . 1.521(2) ?
  C4 C5 . 1.521(2) ?