#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000748.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_20000748
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           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                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   9.243233
_cell_length_b                   8.909075
_cell_length_c                   6.692944
_cell_volume                     551.155
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_E_18
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000748
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C46 C 2.052899 0.413188 0.079779
C47 C 2.036931 0.320517 0.273278
O48 O 1.881331 0.323912 0.317833
C49 C 1.810194 0.392302 0.165345
N50 N 1.902602 0.438467 0.024494
O51 O 1.676065 0.406830 0.171755
C52 C 2.118218 0.381693 0.452433
O53 O 2.087542 0.535399 0.491871
H54 H 2.108147 0.519901 0.109690
H55 H 2.111782 0.351258 -0.035715
H56 H 2.065073 0.202346 0.248787
H57 H 1.870638 0.499863 -0.098262
H58 H 2.096014 0.310394 0.583323
H59 H 2.234329 0.372400 0.420013
H60 H 1.988591 0.543575 0.545762
