#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/04/2200427.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_2200427
loop_
_publ_author_name
'M. Subha Nandhini'
'R. V. Krishnakumar'
'S. Natarajan'
_publ_section_title
;
DL-Alaninium oxalate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o666
_journal_page_last               o668
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H8 N O2 1+, C2 H O4 1-'
_chemical_formula_moiety         'C3 H8 N O2 1+, C2 H O4 1-'
_chemical_formula_sum            'C5 H9 N O6'
_chemical_formula_weight         179.13
_chemical_name_common            'DL-alaninium oxalate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.662(2)
_cell_length_b                   7.342(2)
_cell_length_c                   19.157(6)
_cell_measurement_temperature    293(2)
_cell_volume                     793.9(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      1.50
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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_database_code               2200427
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
O1 .8597(4) .7994(3) .47437(10) .0640(6) Uani d . 1 . . O
H1 .8872 .7638 .4353 .096 Uiso calc R 1 . . H
O2 .7452(3) .5134(2) .48762(8) .0440(5) Uani d . 1 . . O
O3 .0945(3) .7374(3) .81048(8) .0468(5) Uani d . 1 . . O
H3 -.0384 .7229 .7910 .070 Uiso calc R 1 . . H
O4 .2081(3) .6750(4) .70572(9) .0749(8) Uani d . 1 . . O
O5 .5443(3) .7832(2) .85896(7) .0424(5) Uani d . 1 . . O
O6 .6636(3) .7056(3) .75614(8) .0479(5) Uani d . 1 . . O
N1 .6243(3) .5701(3) .61814(9) .0395(5) Uani d . 1 . . N
H1A .7135 .4708 .6161 .059 Uiso calc R 1 . . H
H1B .4820 .5490 .5966 .059 Uiso calc R 1 . . H
H1C .6090 .5983 .6627 .059 Uiso calc R 1 . . H
C1 .7808(4) .6655(4) .50960(12) .0391(6) Uani d . 1 . . C
C2 .7377(5) .7225(3) .58355(12) .0441(6) Uani d . 1 . . C
H2 .8916 .7462 .6090 .053 Uiso calc R 1 . . H
C3 .5910(7) .8905(4) .58644(16) .0766(10) Uani d . 1 . . C
H3A .5698 .9197 .6344 .115 Uiso calc R 1 . . H
H3B .4392 .8701 .5617 .115 Uiso calc R 1 . . H
H3C .6695 .9897 .5651 .115 Uiso calc R 1 . . H
C4 .5086(3) .7357(3) .79733(10) .0312(5) Uani d . 1 . . C
C5 .2518(3) .7132(3) .76556(10) .0335(5) Uani d . 1 . . C
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
O1 .0888(16) .0609(12) .0469(11) .0031(11) .0358(11) .0044(9)
O2 .0367(9) .0617(12) .0341(9) -.0010(8) .0068(7) -.0080(8)
O3 .0200(8) .0839(13) .0371(9) -.0035(8) .0072(6) -.0130(8)
O4 .0291(9) .158(2) .0372(10) .0009(11) .0007(7) -.0360(12)
O5 .0285(8) .0726(12) .0267(8) -.0081(8) .0053(6) -.0110(7)
O6 .0208(7) .0938(14) .0298(8) -.0022(8) .0064(6) -.0134(8)
N1 .0435(11) .0528(12) .0228(9) .0063(9) .0063(7) -.0019(8)
C1 .0324(12) .0545(15) .0312(11) .0059(11) .0068(9) .0023(11)
C2 .0462(13) .0568(15) .0298(11) -.0030(11) .0072(10) -.0041(11)
C3 .121(3) .0573(19) .0565(18) .0166(18) .0382(19) -.0017(14)
C4 .0215(10) .0473(13) .0255(10) -.0026(9) .0049(8) -.0038(9)
C5 .0215(10) .0499(13) .0293(11) -.0014(9) .0043(8) -.0082(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.290(3) ?
O1 H1 . .820 ?
O2 C1 . 1.205(3) ?
O3 C5 . 1.298(2) ?
O3 H3 . .820 ?
O4 C5 . 1.187(3) ?
O5 C4 . 1.233(2) ?
O6 C4 . 1.245(2) ?
N1 C2 . 1.472(3) ?
N1 H1A . .890 ?
N1 H1B . .890 ?
N1 H1C . .890 ?
C1 C2 . 1.516(3) ?
C2 C3 . 1.491(4) ?
C2 H2 . .980 ?
C3 H3A . .960 ?
C3 H3B . .960 ?
C3 H3C . .960 ?
C4 C5 . 1.541(3) ?