#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000710.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_20000710
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           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 141.737737
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   13.912684
_cell_length_b                   9.371686
_cell_length_c                   6.363245
_cell_volume                     513.785
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_R_5
_cod_cif_authors_sg_H-M          'C c'
_tcod_database_code              20000710
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-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 2.004759 0.273746 1.932553
C47 C 1.852458 0.195619 1.613783
O48 O 1.885274 0.044070 1.692551
C49 C 2.038167 0.027064 2.003807
N50 N 2.108047 0.153872 2.148434
O51 O 2.095694 -0.093639 2.120831
C52 C 1.993076 0.374255 2.101765
O53 O 1.928358 0.309685 2.173797
H54 H 2.046371 0.337212 1.869789
H55 H 1.993672 0.228150 2.336958
H56 H 1.816911 0.215027 1.390355
H57 H 2.227472 0.164466 2.361258
H58 H 2.109596 0.417573 2.334763
H59 H 1.757345 0.222695 1.556432
H60 H 1.917491 0.464127 1.929382
