#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/03/2100311.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_2100311
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              511
_journal_page_last               527
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C3 H7 N1'
_chemical_formula_sum            'C3 H7 N'
_chemical_formula_weight         57.10
_chemical_melting_point          190
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.469(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.507(3)
_cell_length_b                   9.122(3)
_cell_length_c                   9.790(3)
_cell_measurement_temperature    170
_cell_volume                     753.2(4)
_diffrn_ambient_temperature      170
_exptl_crystal_density_diffrn    1.007
_cod_duplicate_entry             2100166
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C3 H7 N1'
_cod_database_code               2100311
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
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_
_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
