#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200074.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_7200074
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                   6.977028
_cell_length_b                   8.802306
_cell_length_c                   8.511363
_cell_volume                     522.716
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_7
_cod_original_sg_symbol_H-M      'P n a 2_1'
_cod_struct_determination_method theoretical
_cod_database_code               7200074
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 0.249719 1.963837 1.074745
C47 C 0.153178 2.011962 0.919036
O48 O 0.173107 2.177114 0.910955
C49 C 0.251131 2.227717 1.047877
N50 N 0.296927 2.111163 1.141846
O51 O 0.272624 2.365560 1.074047
C52 C 0.424837 1.861052 1.053838
O53 O 0.561330 1.919263 0.944766
H54 H 0.148019 1.903605 1.151410
H55 H 0.634691 2.005311 0.993258
H56 H -0.000425 1.987077 0.918366
H57 H 0.357885 2.122698 1.251720
H58 H 0.490990 1.841350 1.169533
H59 H 0.222142 1.963637 0.815114
H60 H 0.374193 1.751271 1.008591
