#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100166.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_2100166
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  511
_journal_page_last  527
_chemical_formula_moiety  ' C3 H7 N1 '
_chemical_formula_sum  'C3 H7 N1'
_chemical_formula_weight  57.10
_chemical_melting_point  190
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x,y+1/2,-z+1/2'
  'x,-y+1/2,z+1/2'
_cell_length_a  9.507(3)
_cell_length_b  9.122(3)
_cell_length_c  9.790(3)
_cell_angle_alpha  90
_cell_angle_beta  117.469(4)
_cell_angle_gamma  90
_cell_volume  753.2(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  170
_exptl_crystal_density_diffrn  1.007
_diffrn_ambient_temperature  170
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_occupancy
_atom_site_type_symbol
  N1 0.37675(19) 0.53435(17) 0.63871(17) 0.0492 Uani 1.0000 N
  C2 0.3325(3) 0.5991(3) 0.4863(2) 0.0608 Uani 1.0000 C
  C3 0.2523(3) 0.7229(3) 0.5267(3) 0.0647 Uani 1.0000 C
  C4 0.2494(3) 0.6187(3) 0.6462(3) 0.0631 Uani 1.0000 C
  N5 0.33617(19) 0.19478(18) 0.60288(17) 0.0490 Uani 1.0000 N
  C6 0.3048(3) 0.1498(3) 0.4472(2) 0.0569 Uani 1.0000 C
  C7 0.1294(3) 0.1480(3) 0.3995(2) 0.0679 Uani 1.0000 C
  C8 0.1774(3) 0.1442(3) 0.5700(2) 0.0641 Uani 1.0000 C
  H1 0.367(2) 0.4438(17) 0.639(2) 0.056(4) Uiso 1.0000 H
  H5 0.410(2) 0.149(2) 0.674(2) 0.056(4) Uiso 1.0000 H
  H21 0.417(2) 0.620(3) 0.465(3) 0.080(2) Uiso 1.0000 H
  H22 0.258(2) 0.536(2) 0.410(2) 0.080(2) Uiso 1.0000 H
  H31 0.324(2) 0.801(2) 0.577(2) 0.080(2) Uiso 1.0000 H
  H32 0.154(2) 0.760(3) 0.452(2) 0.080(2) Uiso 1.0000 H
  H41 0.274(3) 0.657(3) 0.745(2) 0.080(2) Uiso 1.0000 H
  H42 0.152(2) 0.567(3) 0.608(2) 0.080(2) Uiso 1.0000 H
  H61 0.343(3) 0.219(2) 0.401(3) 0.080(2) Uiso 1.0000 H
  H62 0.347(3) 0.0566(18) 0.444(3) 0.080(2) Uiso 1.0000 H
  H71 0.078(3) 0.2367(18) 0.355(3) 0.080(2) Uiso 1.0000 H
  H72 0.068(3) 0.0700(19) 0.337(3) 0.080(2) Uiso 1.0000 H
  H81 0.124(3) 0.208(2) 0.606(3) 0.080(2) Uiso 1.0000 H
  H82 0.175(3) 0.0471(17) 0.607(3) 0.080(2) Uiso 1.0000 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 0.0574(9) 0.0421(8) 0.0418(8) 0.0021(7) 0.0176(7) -0.0012(6)
  C2 0.0631(13) 0.0700(14) 0.0536(11) 0.0101(11) 0.0310(10)
  0.0090(10)
  C3 0.0633(14) 0.0660(13) 0.0619(13) 0.0171(11) 0.0260(10)
  0.0160(10)
  C4 0.0774(15) 0.0647(14) 0.0564(12) 0.0122(11) 0.0388(11) 0.0050(10)
  N5 0.0524(9) 0.0474(9) 0.0402(8) 0.0023(7) 0.0153(7) -0.0021(6)
  C6 0.0582(12) 0.0704(14) 0.0440(10)
  -0.0030(10)
  0.0247(9) 0.0008(9)
  C7 0.0554(13) 0.0967(18) 0.0444(11) -0.0035(12) 0.0170(9) -0.0027(11)
  C8 0.0586(13) 0.0902(17) 0.0483(11) 0.0017(11) 0.0288(9) -0.0060(10)
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
  N1 C2 . . 1.474(2) yes
  N1 C4 . . 1.465(3) yes
  N1 H1 . . 0.832(15) no
  C2 C3 . . 1.513(3) yes
  C2 H21 . . 0.940(15) no
  C2 H22 . . 0.949(15) no
  C3 C4 . . 1.518(3) yes
  C3 H31 . . 0.947(15) no
  C3 H32 . . 0.943(15) no
  C4 H41 . . 0.952(15) no
  C4 H42 . . 0.951(14) no
  N5 C6 . . 1.470(2) yes
  N5 C8 . . 1.465(3) yes
  N5 H5 . . 0.839(15) no
  C6 C7 . . 1.510(3) yes
  C6 H61 . . 0.946(15) no
  C6 H62 . . 0.945(15) no
  C7 C8 . . 1.514(3) yes
  C7 H71 . . 0.941(15) no
  C7 H72 . . 0.943(15) no
  C8 H81 . . 0.940(14) no
  C8 H82 . . 0.962(15) no
  N1 N5 . . 3.121(2) yes
  N1 N5 . 3_656 3.102(2) yes
  N1 H5 . 3_656 2.265(15) yes
  N5 H1 . . 2.297(16) yes