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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/20/00/46/20004680.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_20004680
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                 72.51001
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.865
_cell_length_b                   11.702
_cell_length_c                   20.626
_cell_volume                     2040.785
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           12_E-935.945_____d_____1.26
_cod_original_cell_volume        2040.7848
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004680
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 1.63077 1.55962 0.89857
C2 C 1.59560 1.45873 0.86871
C3 C 1.53568 1.46671 0.81379
C4 C 1.50787 1.57093 0.78729
C5 C 1.54339 1.67014 0.81731
C6 C 1.60386 1.66472 0.87192
Cl7 Cl 1.70706 1.55532 0.96830
Cl8 Cl 1.62568 1.32296 0.89991
C9 C 1.44020 1.57691 0.72812
C10 C 1.25649 1.58896 0.75329
C11 C 1.18031 1.48754 0.79636
C12 C 1.13117 1.49337 0.86700
C13 C 1.06373 1.39993 0.90709
C14 C 1.04465 1.29486 0.87720
C15 C 1.09059 1.28986 0.80575
C16 C 1.15720 1.38473 0.76679
N17 N 0.97589 1.20214 0.92002
C18 C 0.97158 1.08281 0.90869
C19 C 1.08720 1.03080 0.85481
C20 C 1.08382 0.91342 0.84288
C21 C 0.96506 0.84576 0.88489
C22 C 0.85227 0.89567 0.93923
C23 C 0.85331 1.01352 0.95268
C24 C 0.73289 1.06511 1.01158
O25 O 0.72544 1.16030 1.03422
O26 O 0.61569 0.99246 1.04378
H27 H 1.50671 1.38843 0.79053
H28 H 1.52235 1.75379 0.79723
H29 H 1.63009 1.74492 0.89412
H30 H 1.47305 1.50042 0.69573
H31 H 1.49240 1.64965 0.69494
H32 H 1.21066 1.59704 0.70934
H33 H 1.22407 1.66931 0.78197
H34 H 1.14734 1.57373 0.89181
H35 H 1.02773 1.40762 0.96294
H36 H 1.06942 1.21207 0.77977
H37 H 1.19253 1.37847 0.71100
H38 H 0.90721 1.22703 0.96590
H39 H 1.18636 1.08134 0.82258
H40 H 1.17569 0.87447 0.80037
H41 H 0.96203 0.75335 0.87556
H42 H 0.76186 0.83868 0.97167
H43 H 0.54722 1.03548 1.07990
