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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004753.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Theoretical Crystallography Open Database
# (TCOD), http://www.crystallography.net/tcod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_20004753
loop_
_publ_author_name
'Reilly, Anthony M.'
'Cooper, Richard I.'
'Adjiman, Claire S.'
'Bhattacharya, Saswata'
'Boese, A. Daniel'
'Brandenburg, Jan Gerit'
'Bygrave, Peter J.'
'Bylsma, Rita'
'Campbell, Josh E.'
'Car, Roberto'
'Case, David H.'
'Chadha, Renu'
'Cole, Jason C.'
'Cosburn, Katherine'
'Cuppen, Herma M.'
'Curtis, Farren'
'Day, Graeme M.'
'DiStasio Jr, Robert A.'
'Dzyabchenko, Alexander'
'van Eijck, Bouke P.'
'Elking, Dennis M.'
'van den Ende, Joost A.'
'Facelli, Julio C.'
'Ferraro, Marta B.'
'Fusti-Molnar, Laszlo'
'Gatsiou, Christina-Anna'
'Gee, Thomas S.'
'de Gelder, René'
'Ghiringhelli, Luca M.'
'Goto, Hitoshi'
'Grimme, Stefan'
'Guo, Rui'
'Hofmann, Detlef W. M.'
'Hoja, Johannes'
'Hylton, Rebecca K.'
'Iuzzolino, Luca'
'Jankiewicz, Wojciech'
'de Jong, Daniël T.'
'Kendrick, John'
'de Klerk, Niek J. J.'
'Ko, Hsin-Yu'
'Kuleshova, Liudmila N.'
'Li, Xiayue'
'Lohani, Sanjaya'
'Leusen, Frank J. J.'
'Lund, Albert M.'
'Lv, Jian'
'Ma, Yanming'
'Marom, Noa'
'Masunov, Artëm E.'
'McCabe, Patrick'
'McMahon, David P.'
'Meekes, Hugo'
'Metz, Michael P.'
'Misquitta, Alston J.'
'Mohamed, Sharmarke'
'Monserrat, Bartomeu'
'Needs, Richard J.'
'Neumann, Marcus A.'
'Nyman, Jonas'
'Obata, Shigeaki'
'Oberhofer, Harald'
'Oganov, Artem R.'
'Orendt, Anita M.'
'Pagola, Gabriel I.'
'Pantelides, Constantinos C.'
'Pickard, Chris J.'
'Podeszwa, Rafal'
'Price, Louise S.'
'Price, Sarah L.'
'Pulido, Angeles'
'Read, Murray G.'
'Reuter, Karsten'
'Schneider, Elia'
'Schober, Christoph'
'Shields, Gregory P.'
'Singh, Pawanpreet'
'Sugden, Isaac J.'
'Szalewicz, Krzysztof'
'Taylor, Christopher R.'
'Tkatchenko, Alexandre'
'Tuckerman, Mark E.'
'Vacarro, Francesca'
'Vasileiadis, Manolis'
'Vazquez-Mayagoitia, Alvaro'
'Vogt, Leslie'
'Wang, Yanchao'
'Watson, Rona E.'
'de Wijs, Gilles A.'
'Yang, Jack'
'Zhu, Qiang'
'Groom, Colin R.'
_publ_section_title
;
 Report on the sixth blind test of organic crystal structure prediction
 methods
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              439
_journal_page_last               459
_journal_paper_doi               10.1107/S2052520616007447
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C21 H17 Cl2 N O2'
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.016
_cell_length_b                   7.824
_cell_length_c                   14.776
_cell_volume                     2082.783
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           85_E-915.038_____d_____1.23
_cod_original_cell_volume        2082.7834
_tcod_database_code              20004753
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.67969 0.91483 0.19992
C2 C 0.65084 1.08195 0.20532
C3 C 0.69931 1.22039 0.20272
C4 C 0.77561 1.20023 0.19502
C5 C 0.80336 1.03403 0.18940
C6 C 0.75637 0.89378 0.19197
Cl7 Cl 0.62119 0.73410 0.20319
Cl8 Cl 0.55456 1.11826 0.21560
C9 C 0.82702 1.35340 0.19322
C10 C 0.84613 1.41506 0.29083
C11 C 0.88631 1.27750 0.34371
C12 C 0.84873 1.17150 0.40383
C13 C 0.88501 1.04295 0.45173
C14 C 0.96201 1.01769 0.44215
C15 C 0.99984 1.12356 0.38053
C16 C 0.96216 1.25064 0.33302
N17 N 0.99633 0.88460 0.49186
C18 C 1.07146 0.84728 0.51261
C19 C 1.12513 0.97740 0.51265
C20 C 1.19939 0.94214 0.53252
C21 C 1.22128 0.77603 0.55321
C22 C 1.16850 0.64706 0.55542
C23 C 1.09327 0.67903 0.53618
C24 C 1.03747 0.53979 0.53992
O25 O 0.97103 0.54711 0.53381
O26 O 1.06716 0.38279 0.55230
H27 H 0.67737 1.35125 0.20717
H28 H 0.86371 1.01455 0.18406
H29 H 0.78070 0.76512 0.18794
H30 H 0.80113 1.45861 0.15483
H31 H 0.87867 1.32301 0.15661
H32 H 0.79483 1.45403 0.32584
H33 H 0.88070 1.53130 0.28752
H34 H 0.78857 1.18862 0.41298
H35 H 0.85322 0.96146 0.49870
H36 H 1.05919 1.10320 0.36652
H37 H 0.99301 1.33138 0.28502
H38 H 0.96095 0.79123 0.50910
H39 H 1.10883 1.11112 0.50041
H40 H 1.24050 1.04614 0.53219
H41 H 1.27973 0.74791 0.56878
H42 H 1.18814 0.51811 0.57328
H43 H 1.02617 0.30614 0.55331
