#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200080.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_7200080
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
_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_length_a                   14.568105
_cell_length_b                   4.428165
_cell_length_c                   7.931615
_cell_volume                     511.668
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_13
_cod_original_sg_symbol_H-M      'P n a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200080
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 0.847836 1.285754 1.948511
C47 C 0.946064 1.371219 2.004250
O48 O 0.951364 1.283730 2.182045
C49 C 0.875851 1.117888 2.221839
N50 N 0.819159 1.093742 2.088429
O51 O 0.865209 1.008457 2.364607
C52 C 0.841285 1.119061 1.781055
O53 O 0.854376 1.333010 1.647632
H54 H 0.803352 1.486093 1.941259
H55 H 0.865688 1.217264 1.541835
H56 H 0.960400 1.612760 1.996668
H57 H 0.752800 1.011785 2.104052
H58 H 0.892939 0.938449 1.773536
H59 H 0.999437 1.246581 1.936104
H60 H 0.772684 1.014862 1.772519
