#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005161.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_2005161
_publ_section_title
;
Triclinic Form of DL-Valine
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1759
_journal_page_last               1761
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C5 H11 N O2'
_chemical_formula_weight         117.15
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.890(10)
_cell_angle_beta                 92.340(10)
_cell_angle_gamma                110.020(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2220(10)
_cell_length_b                   5.4060(10)
_cell_length_c                   10.838(2)
_cell_measurement_temperature    120(2)
_cell_volume                     287.09(9)
_exptl_crystal_density_diffrn    1.355
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2005161
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1 .21907(9) .27355(8) .60706(4) .01329(9)
O2 1 .67023(9) .41090(8) .64845(4) .01310(9)
N1 1 .20448(9) .76092(9) .59397(4) .01076(9)
H1 1 .039(3) .657(3) .6259(12) .024(3)
H2 1 .209(2) .926(3) .6001(11) .017(2)
H3 1 .208(2) .720(2) .5142(11) .015(2)
C1 1 .44577(10) .44751(9) .63575(5) .00951(9)
C2 1 .44696(10) .72903(9) .65925(5) .00942(9)
H4 1 .6118(19) .8524(14) .6246(4) .011
C3 1 .45155(11) .79904(10) .79798(5) .01181(10)
H5 1 .3821(8) .9480(17) .80554(10) .014
C4 1 .74183(14) .89175(14) .85406(7) .02076(13)
H6 1 .8563(11) 1.0402(18) .8078(7) .036(2)
H7 1 .8143(10) .7469(14) .8500(8) .036(2)
H8 1 .7420(3) .9479(18) .9405(8) .036(2)
C5 1 .26595(13) .57072(13) .86950(6) .01695(11)
H9 1 .0806(15) .5054(11) .8279(5) .026(2)
H10 1 .2539(13) .6324(6) .9553(7) .026(2)
H11 1 .3425(10) .4257(12) .8718(6) .026(2)