#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000706.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_20000706
loop_
_publ_author_name
'Kendrick, John'
'Gourlay, Matthew D.'
'Neumann, Marcus A.'
'Leusen, Frank J. J.'
_publ_section_title
;
 Predicting spontaneous racemate resolution using recent developments in
 crystal structure prediction
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2391
_journal_page_last               2399
_journal_paper_doi               10.1039/b909038j
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C4 H7 N O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 163.637706
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   13.450320
_cell_length_b                   8.227920
_cell_length_c                   16.218719
_cell_volume                     505.640
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_R_1
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000706
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 0.490695 0.748456 1.324023
C47 C 0.489544 0.870195 1.395695
O48 O 0.152972 0.847344 1.169962
C49 C -0.046349 0.740416 0.967284
N50 N 0.135876 0.680789 1.048172
O51 O -0.355460 0.711152 0.742118
C52 C 0.782093 0.620424 1.561352
O53 O 0.781895 0.531759 1.636935
H54 H 0.525028 0.810757 1.291939
H55 H 0.608268 0.440986 1.493574
H56 H 0.502811 0.996812 1.385956
H57 H 0.014235 0.611127 0.906392
H58 H 0.758863 0.537012 1.490178
H59 H 0.698718 0.845689 1.606917
H60 H 1.037313 0.682499 1.758776
