#------------------------------------------------------------------------------
#$Date: 2016-02-03 10:40:21 +0200 (Wed, 03 Feb 2016) $
#$Revision: 518 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/07/20000704.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_20000704
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                   12.298026
_cell_length_b                   5.099900
_cell_length_c                   8.683617
_cell_volume                     544.625
_cod_data_source_file            10.1039_B909038J.cif
_cod_data_source_block           4HMO_E_24
_cod_cif_authors_sg_H-M          'P 2_1 2_1 2_1'
_tcod_database_code              20000704
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 1.155473 0.289324 0.953493
C47 C 1.056910 0.133641 0.892098
O48 O 0.962919 0.234876 0.975254
C49 C 0.994526 0.447470 1.060546
N50 N 1.101177 0.495355 1.040592
O51 O 0.928722 0.572164 1.139675
C52 C 1.227018 0.403046 0.826449
O53 O 1.271488 0.199327 0.731894
H54 H 1.205644 0.166633 1.030032
H55 H 1.326359 0.095943 0.792833
H56 H 1.062475 -0.076707 0.914639
H57 H 1.143685 0.622877 1.112341
H58 H 1.177552 0.528294 0.750786
H59 H 1.044177 0.167406 0.768554
H60 H 1.291803 0.524623 0.877203
