#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100339.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_2100339
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  717
_journal_page_last  723
_chemical_name_common  cyclopropylamine
_chemical_formula_moiety  'C3 H7 N'
_chemical_formula_sum  'C3 H7 N'
_chemical_formula_weight  57.10
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  5.0741(10)
_cell_length_b  9.7594(10)
_cell_length_c  13.305(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  658.89(19)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.151
_diffrn_ambient_temperature  293(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
  N1 -0.0207(4) 0.27144(17) 0.17881(15) 0.0381(6) Uani d . 1 . . N
  C1 0.0020(5) 0.16221(19) 0.10728(17) 0.0349(6) Uani d . 1 . . C
  C2 0.0896(5) 0.0273(2) 0.1476(2) 0.0406(7) Uani d . 1 . . C
  C3 0.2726(5) 0.1120(2) 0.0844(2) 0.0416(7) Uani d . 1 . . C
  H1 -0.126(5) 0.1575(17) 0.0543(18) 0.031(5) Uiso d . 1 . . H
  H3 0.124(5) 0.021(2) 0.215(2) 0.046(7) Uiso d . 1 . . H
  H4 0.313(5) 0.0826(19) 0.0175(19) 0.045(6) Uiso d . 1 . . H
  H7 -0.176(6) 0.2696(19) 0.2092(19) 0.038(7) Uiso d . 1 . . H
  H2 0.025(5) -0.054(2) 0.1185(19) 0.049(6) Uiso d . 1 . . H
  H5 0.407(6) 0.157(2) 0.119(2) 0.052(7) Uiso d . 1 . . H
  H6 0.002(5) 0.352(3) 0.152(2) 0.058(8) 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
  N1 0.0362(16) 0.0344(11) 0.0438(14) 0.0011(8) 0.0033(9) -0.0003(8)
  C1 0.0297(19) 0.0371(11) 0.0377(18) 0.0014(8) -0.0032(9) -0.0006(9)
  C2 0.0431(19) 0.0335(11) 0.0452(19) -0.0006(9) 0.0005(10) 0.0031(10)
  C3 0.040(2) 0.0469(12) 0.0376(18) 0.0009(11) 0.0068(10) -0.0028(10)
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
  N1 C1 . 1.434(3) ?
  N1 H7 . 0.88(3) ?
  N1 H6 . 0.87(3) ?
  C1 C3 . 1.489(4) ?
  C1 C2 . 1.490(3) ?
  C1 H1 . 0.96(2) ?
  C2 C3 . 1.500(3) ?
  C2 H3 . 0.91(3) ?
  C2 H2 . 0.94(2) ?
  C3 H4 . 0.96(2) ?
  C3 H5 . 0.93(3) ?