#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100242.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_2100242
_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                   6.9083(10)
_cell_length_b                   9.644(3)
_cell_length_c                   5.6166(8)
_cell_measurement_temperature    293
_cell_volume                     374.19(14)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.865
_[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               2100242
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 0.1434(14) 0.2142(12) -0.0410(11) 0.023(3) Uiso 1.0000 . . C
C2 0.0920(11) 0.2511(13) 0.2148(13) 0.019(3) Uiso 1.0000 . . C
C3 0.1205(10) 0.4038(14) 0.2677(17) 0.021(3) Uiso 1.0000 . . C
N1 0.2191(11) 0.1688(18) 0.3767(13) 0.024(3) Uiso 1.0000 . . N
O1 0.2179(10) 0.0996(14) -0.0761(11) 0.030(3) Uiso 1.0000 . . O
O2 0.1037(9) 0.3009(14) -0.2006(13) 0.027(2) Uiso 1.0000 . . O
O3 0.3257(8) 0.4328(18) 0.2748(14) 0.034(3) Uiso 1.0000 . . O
H1 -0.0463 0.2258 0.2453 0.0235 Uiso 1.0000 . . H
H2 0.0609 0.4269 0.4249 0.0251 Uiso 1.0000 . . H
H3 0.0582 0.4606 0.1400 0.0251 Uiso 1.0000 . . H
H4 0.3436 0.1925 0.3505 0.0299 Uiso 1.0000 . . H
H5 0.1876 0.1867 0.5282 0.0299 Uiso 1.0000 . . H
H6 0.2034 0.0780 0.3458 0.0299 Uiso 1.0000 . . H
H7 0.3367(19) 0.519(5) 0.33(2) 0.0414 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 . . 1.522(7) yes
C1 O1 . . 1.234(9) yes
C1 O2 . . 1.256(9) yes
C2 C3 . . 1.514(9) yes
C2 N1 . . 1.492(8) yes
C2 H1 . . 1.001 no
C3 O3 . . 1.446(8) yes
C3 H2 . . 0.999 no
C3 H3 . . 1.000 no
N1 H4 . . 0.902 no
N1 H5 . . 0.895 no
N1 H6 . . 0.900 no
O3 H7 . . 0.881(6) no