#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/06/20000699.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_20000699
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                   10.850589
_cell_length_b                   9.748197
_cell_length_c                   5.113054
_cell_volume                     540.827
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_E_19
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000699
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 1.177069 0.298789 0.020783
C47 C 1.163630 0.157449 0.154025
O48 O 1.268508 0.147730 0.333690
C49 C 1.348877 0.250998 0.277103
N50 N 1.304200 0.331997 0.087794
O51 O 1.449468 0.261682 0.391740
C52 C 1.086414 0.407331 0.120218
O53 O 1.093253 0.426044 0.397251
H54 H 1.166343 0.289464 -0.191763
H55 H 1.033138 0.362050 0.481790
H56 H 1.170516 0.072123 0.015622
H57 H 1.348813 0.420360 0.026347
H58 H 1.106236 0.506388 0.027453
H59 H 1.079657 0.148161 0.270860
H60 H 0.992562 0.377175 0.062982
