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#$Date: 2016-01-29 14:35:07 +0200 (Fri, 29 Jan 2016) $
#$Revision: 175291 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/00/00/5000016.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_5000016
loop_
_publ_author_name
'Shoemaker, David P.'
'Donohue, Jerry'
'Schomaker, Verner'
'Corey, Robert B.'
_publ_section_title
;
 The Crystal Structure of L~s~-Threonine
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2328
_journal_page_last               2349
_journal_paper_doi               10.1021/ja01162a002
_journal_volume                  72
_journal_year                    1950
_chemical_formula_sum            'C4 H9 N O3'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   13.611(20)
_cell_length_b                   7.738(8)
_cell_length_c                   5.142(5)
_cod_chemical_formula_sum_orig   'C4 H9 N1 O3'
_cod_database_code               5000016
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,-z
3 -x,1/2+y,1/2-z
4 1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.49560 0.18360 0.29840
C2 C 0.39900 0.10740 0.39080
C3 C 0.31780 0.24360 0.43100
C4 C 0.29050 0.33460 0.18250
N1 N 0.41310 0.01390 0.64150
O1 O 0.55760 0.21680 0.46680
O2 O 0.50260 0.21130 0.05900
O3 O 0.23660 0.14680 0.52740
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
O 0.68