#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100239.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_2100239
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              58
_journal_page_last               68
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C3 H7 N1 O3'
_chemical_formula_sum            'C3 H7 N O3'
_chemical_formula_weight         105.09
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21 '
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3702(10)
_cell_length_b                   8.7699(19)
_cell_length_c                   5.5103(6)
_cell_measurement_temperature    293
_cell_volume                     404.49(11)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.726
_[local]_cod_chemical_formula_sum_orig 'C3 H7 N1 O3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               2100239
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.1083(11) 0.198(2) -0.1444(12) 0.0310(18) Uiso 1.0000 . . C
C2 0.0738(9) 0.2493(19) 0.1142(13) 0.0301(18) Uiso 1.0000 . . C
C3 0.0699(9) 0.4206(19) 0.1348(19) 0.031(2) Uiso 1.0000 . . C
N1 0.1952(9) 0.186(2) 0.2827(14) 0.030(2) Uiso 1.0000 . . N
O1 0.2265(9) 0.118(2) -0.1806(12) 0.033(2) Uiso 1.0000 . . O
O2 0.0167(8) 0.250(3) -0.3028(13) 0.033(2) Uiso 1.0000 . . O
O3 0.2226(8) 0.484(2) 0.0752(15) 0.034(2) Uiso 1.0000 . . O
H7 0.283(7) 0.472(19) 0.204(12) 0.0414 Uiso 1.0000 . . H
H1 -0.0329 0.2086 0.1621 0.0365 Uiso 1.0000 . . H
H2 0.0411 0.4494 0.3045 0.0378 Uiso 1.0000 . . H
H3 -0.0125 0.4615 0.0203 0.0378 Uiso 1.0000 . . H
H6 0.1970 0.0834 0.2691 0.0363 Uiso 1.0000 . . H
H4 0.2921 0.2235 0.2451 0.0363 Uiso 1.0000 . . H
H5 0.1701 0.2116 0.4359 0.0363 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
C1 C2 . . 1.520(7) yes
C1 O1 . . 1.233(8) yes
C1 O2 . . 1.247(8) yes
C2 C3 . . 1.507(9) yes
C2 N1 . . 1.483(8) yes
C2 H1 . . 0.998 no
C3 O3 . . 1.434(8) yes
C3 H2 . . 0.998 no
C3 H3 . . 1.001 no
N1 H6 . . 0.905 no
N1 H4 . . 0.899 no
N1 H5 . . 0.898 no
O3 H7 . . 0.881(9) no