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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/20/00/47/20004762.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_20004762
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 76.878
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.749
_cell_length_b                   17.766
_cell_length_c                   11.178
_cell_volume                     2078.889
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           94_E-914.434_____d_____1.23
_cod_original_cell_volume        2078.8887
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004762
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
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
C1 C 1.12310 0.32460 0.72391
C2 C 1.13147 0.25584 0.65969
C3 C 1.06011 0.19453 0.71451
C4 C 0.98024 0.19845 0.83090
C5 C 0.97325 0.26682 0.89357
C6 C 1.04312 0.32883 0.84110
Cl7 Cl 1.21078 0.40443 0.65925
Cl8 Cl 1.23040 0.24638 0.51119
C9 C 0.90283 0.13093 0.88769
C10 C 0.77503 0.12493 0.84459
C11 C 0.69139 0.19321 0.88388
C12 C 0.68745 0.25236 0.80329
C13 C 0.61215 0.31584 0.83910
C14 C 0.53785 0.32278 0.95977
C15 C 0.53939 0.26211 1.04035
C16 C 0.61526 0.19911 1.00212
N17 N 0.46293 0.38841 0.99191
C18 C 0.40112 0.42029 1.10629
C19 C 0.44292 0.40337 1.21346
C20 C 0.38234 0.43408 1.32680
C21 C 0.27915 0.48268 1.33493
C22 C 0.23880 0.50121 1.22929
C23 C 0.29845 0.47145 1.11384
C24 C 0.25497 0.49269 1.00162
O25 O 0.30224 0.47899 0.89577
O26 O 0.14612 0.53367 1.02427
H27 H 1.06568 0.14071 0.66501
H28 H 0.90974 0.27158 0.98554
H29 H 1.03409 0.38171 0.89347
H30 H 0.88225 0.13396 0.98878
H31 H 0.95906 0.07898 0.86329
H32 H 0.72343 0.07346 0.88256
H33 H 0.79574 0.11793 0.74404
H34 H 0.74619 0.24909 0.70898
H35 H 0.61246 0.36182 0.77275
H36 H 0.47712 0.26246 1.13328
H37 H 0.61492 0.15250 1.06700
H38 H 0.44096 0.41381 0.91930
H39 H 0.52765 0.36769 1.20891
H40 H 0.41668 0.42002 1.40960
H41 H 0.23117 0.50685 1.42408
H42 H 0.15796 0.54061 1.23976
H43 H 0.12866 0.54328 0.94596
