#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100005.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_2100005
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  96
_journal_page_last  102
loop_
_publ_author_name
  'Asilo\'e J. Mora'
  'Edward E. \'Avila'
  'Gerzon E. Delgado'
  'Andrew N. Fitch'
  'Michella Brunelli'
_chemical_name_common  '4-piperidinic acid'
_chemical_formula_moiety  'C6 H11 N1 O2'
_chemical_formula_sum            'C6 H11 N O2'
_[local]_cod_chemical_formula_sum_orig 'C6 H11 N1 O2'
_chemical_formula_weight  129.16
loop_
_symmetry_cell_setting
  orthorhombic
_symmetry_space_group_name_H-M  'P n 21 a'
_symmetry_space_group_name_Hall  'P -2ac -2n'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x+1/2,+y+1/2,+z+1/2
  -x,+y+1/2,-z
  +x+1/2,+y,-z+1/2
_cell_length_a  10.8548(2)
_cell_length_b  9.75200(10)
_cell_length_c  6.11520(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  647.32(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  363
_exptl_crystal_density_diffrn  1.3253
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  C1 0.3028(7) 0.4979(9) -0.2470(12) 0.0414(15) Uiso 1.0 C
  C2 0.1886(7) 0.4993(13) -0.0920(12) 0.0398(11) Uiso 1.0 C
  H1 0.107(2)  0.486(4) -0.189(5) 0.080(9) Uiso 1.0 H
  C3 0.1947(14) 0.3717(11) 0.047(2)  0.0398(11) Uiso 1.0 C
  H2 0.269(2)  0.370(4) 0.144(6) 0.080(9) Uiso 1.0 H
  H3 0.188(4) 0.287(3)  -0.043(5) 0.080(9) Uiso 1.0 H
  C4 0.0791(13) 0.3723(11) 0.2015(19) 0.0398(11) Uiso 1.0 C
  H4 0.004(2)  0.371(4) 0.107(6) 0.080(9) Uiso 1.0 H
  H5 0.084(4) 0.292(3)  0.298(5) 0.080(9) Uiso 1.0 H
  C5 0.0741(15) 0.6279(11) 0.206(2)  0.0398(11) Uiso 1.0 C
  H6 0.077(4) 0.710(3)  0.299(5) 0.080(9) Uiso 1.0 H
  H7 -0.005(2)  0.616(4) 0.125(6) 0.080(9) Uiso 1.0 H
  C6 0.1861(14) 0.6258(10) 0.0467(19) 0.0398(11) Uiso 1.0 C
  H8 0.263(3)  0.637(4) 0.137(6) 0.080(9) Uiso 1.0 H
  H9 0.177(4) 0.707(3)  -0.049(5) 0.080(9) Uiso 1.0 H
  N1 0.0785(6) 0.5051(12) 0.3270(10) 0.0398(11) Uiso 1.0 N
  H10 0.146(3)  0.511(4) 0.431(5) 0.080(9) Uiso 1.0 H
  H11 -0.0058(16) 0.515(4) 0.379(6) 0.080(9) Uiso 1.0 H
  O1 0.2935(5) 0.5247(10) -0.4466(8) 0.0414(15) Uiso 1.0 O
  O2 0.4089(5) 0.4740(9) -0.1517(9) 0.0414(15) Uiso 1.0 O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C1 . . 1.252(9) yes
  O2 C1 . . 1.312(9) yes
  N1 C4 . . 1.505(15) yes
  N1 C5 . . 1.409(15) yes
  N1 H11 . . 0.97(2) no
  N1 H10 . . 0.97(3) no
  C1 C2 . . 1.561(11) no
  C2 C3 . . 1.508(16) no
  C2 C6 . . 1.497(15) no
  C3 C4 . . 1.571(19) no
  C5 C6 . . 1.56(2) no
  C2 H1 . . 1.07(3) no
  C3 H2 . . 1.00(3) no
  C3 H3 . . 1.00(3) no
  C4 H4 . . 1.00(3) no
  C4 H5 . . 0.98(3) no
  C5 H6 . . 0.98(3) no
  C5 H7 . . 1.00(3) no
  C6 H8 . . 1.01(4) no
  C6 H9 . . 0.99(3) no