#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000701.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_20000701
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                   6.986622
_cell_length_b                   9.560798
_cell_length_c                   8.046283
_cell_volume                     537.473
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_E_21
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000701
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 1.083003 0.085370 0.986733
C47 C 1.038673 -0.067266 1.035386
O48 O 0.990309 -0.061799 1.212630
C49 C 0.968908 0.074449 1.259373
N50 N 1.006034 0.159871 1.130017
O51 O 0.919622 0.106984 1.401631
C52 C 0.987028 0.126102 0.823727
O53 O 1.045494 0.024948 0.703769
H54 H 1.238252 0.101926 0.977379
H55 H 0.992819 0.051513 0.594066
H56 H 1.159983 -0.137872 1.021539
H57 H 1.021822 0.264222 1.152424
H58 H 0.830580 0.124104 0.841673
H59 H 0.913094 -0.107765 0.969701
H60 H 1.028846 0.233126 0.787495
