#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000772.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_20000772
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                 156.214073
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   11.198673
_cell_length_b                   10.855571
_cell_length_c                   10.797410
_cell_volume                     529.406
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_R_17
_cod_cif_authors_sg_H-M          'P 2_1/c'
_tcod_database_code              20000772
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 0.858638 0.513440 1.659008
C47 C 1.009219 0.401585 1.862634
O48 O 1.217128 0.357784 1.964742
C49 C 1.135557 0.406932 1.776452
N50 N 0.915326 0.488218 1.582284
O51 O 1.262576 0.375394 1.799586
C52 C 0.802982 0.295044 1.696728
O53 O 0.622414 0.329743 1.628023
H54 H 0.622198 0.517173 1.456319
H55 H 0.961419 0.600669 1.785388
H56 H 1.143088 0.426282 2.070478
H57 H 0.832688 0.538021 1.430215
H58 H 0.667844 0.273268 1.486239
H59 H 0.940113 0.214817 1.850003
H60 H 0.490361 0.258734 1.519053
