#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000766.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_20000766
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           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   10.479168
_cell_length_b                   10.318725
_cell_length_c                   4.931165
_cell_volume                     533.215
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           5HMO_R_11
_cod_cif_authors_sg_H-M          'P n a 2_1'
_tcod_database_code              20000766
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 0.214304 1.003110 1.131253
C47 C 0.141791 1.110373 0.976252
O48 O 0.232745 1.156550 0.771153
C49 C 0.348081 1.100255 0.815847
N50 N 0.343103 1.018648 1.025671
O51 O 0.441197 1.125845 0.667599
C52 C 0.101507 1.224341 1.151493
O53 O -0.008508 1.182942 1.298159
H54 H 0.210224 1.019474 1.350666
H55 H 0.176932 0.906373 1.085899
H56 H 0.059382 1.071602 0.866461
H57 H 0.421929 0.967703 1.091255
H58 H 0.180160 1.251258 1.288887
H59 H 0.079889 1.307127 1.018597
H60 H -0.031587 1.251319 1.429847
