#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000716.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_20000716
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                 161.203691
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   15.266658
_cell_length_b                   8.166069
_cell_length_c                   12.801646
_cell_volume                     514.227
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_R_11
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000716
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 0.726120 0.266930 1.397659
C47 C 0.849987 0.356180 1.442903
O48 O 0.641120 0.349292 1.126135
C49 C 0.444035 0.241780 0.934374
N50 N 0.504609 0.178195 1.096890
O51 O 0.244364 0.215670 0.652475
C52 C 0.609422 0.381080 1.349745
O53 O 0.813170 0.475666 1.632434
H54 H 0.874889 0.182180 1.599625
H55 H 0.965053 0.403560 1.826881
H56 H 1.030291 0.293829 1.616216
H57 H 0.372796 0.101310 0.987872
H58 H 0.472707 0.469621 1.157745
H59 H 0.894444 0.485156 1.508968
H60 H 0.490421 0.308171 1.271475
