#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/02/2100238.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_2100238
_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                   8.4365(10)
_cell_length_b                   8.9506(19)
_cell_length_c                   5.5512(6)
_cell_measurement_temperature    293
_cell_volume                     419.18(11)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.665
_[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               2100238
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 0.1103(13) 0.196(3) -0.1428(13) 0.033(2) Uiso 1.0000 . . C
C2 0.0759(10) 0.246(2) 0.1144(14) 0.033(2) Uiso 1.0000 . . C
C3 0.0724(10) 0.414(2) 0.135(2) 0.034(2) Uiso 1.0000 . . C
N1 0.1967(11) 0.184(3) 0.2815(17) 0.033(2) Uiso 1.0000 . . N
O1 0.2262(11) 0.115(2) -0.1787(15) 0.034(2) Uiso 1.0000 . . O
O2 0.0192(10) 0.245(3) -0.3007(15) 0.034(2) Uiso 1.0000 . . O
O3 0.2244(10) 0.476(2) 0.0760(18) 0.036(2) Uiso 1.0000 . . O
H7 0.279(10) 0.48(2) 0.211(9) 0.0433 Uiso 1.0000 . . H
H1 -0.0302 0.2067 0.1626 0.0389 Uiso 1.0000 . . H
H2 0.0437 0.4431 0.3030 0.0402 Uiso 1.0000 . . H
H3 -0.0087 0.4550 0.0204 0.0402 Uiso 1.0000 . . H
H6 0.1984 0.0841 0.2689 0.0388 Uiso 1.0000 . . H
H4 0.2928 0.2212 0.2432 0.0388 Uiso 1.0000 . . H
H5 0.1724 0.2103 0.4338 0.0388 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 . . 1.525(8) yes
C1 O1 . . 1.235(8) yes
C1 O2 . . 1.246(8) yes
C2 C3 . . 1.510(9) yes
C2 N1 . . 1.485(8) yes
C2 H1 . . 0.998 no
C3 O3 . . 1.436(8) yes
C3 H2 . . 0.999 no
C3 H3 . . 1.002 no
N1 H6 . . 0.896 no
N1 H4 . . 0.902 no
N1 H5 . . 0.901 no
O3 H7 . . 0.881(9) no