#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:18:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180331 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/00/7200088.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_7200088
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           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 151.766100
_cell_angle_gamma                90.000000
_cell_length_a                   9.333351
_cell_length_b                   7.468682
_cell_length_c                   15.961076
_cell_volume                     526.346
_cod_data_source_file            4HMO_racemic.cif
_cod_data_source_block           4HMO_R_21
_cod_original_sg_symbol_H-M      'P 2_1/c'
_cod_struct_determination_method theoretical
_cod_database_code               7200088
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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 0.156960 0.300758 1.471121
C47 C 0.129985 0.102781 1.432522
O48 O 0.180430 0.101554 1.367658
C49 C 0.322971 0.256373 1.420653
N50 N 0.340656 0.366323 1.496362
O51 O 0.420042 0.284212 1.398543
C52 C 0.305408 0.334922 1.631999
O53 O 0.101430 0.274390 1.590002
H54 H -0.066463 0.366830 1.355433
H55 H 0.212993 0.266670 1.701072
H56 H -0.091022 0.043738 1.330921
H57 H 0.402972 0.498986 1.521881
H58 H 0.525337 0.265208 1.748817
H59 H 0.306956 0.019868 1.552285
H60 H 0.347784 0.480105 1.659384
