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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/20/00/46/20004674.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_20004674
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           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.97
_cell_length_b                   10.838
_cell_length_c                   22.784
_cell_volume                     1968.056
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           6_E-942.110_____d_____1.30
_tcod_database_code              20004674
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,1/2-y,z
4 1/2-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 1.16753 0.57101 0.93535
C2 C 1.03902 0.53642 0.89617
C3 C 0.90943 0.46115 0.91604
C4 C 0.90155 0.41853 0.97343
C5 C 1.02998 0.45314 1.01168
C6 C 1.16047 0.52816 0.99309
Cl7 Cl 1.33478 0.66664 0.91291
Cl8 Cl 1.03957 0.58729 0.82261
C9 C 0.75791 0.33781 0.99396
C10 C 0.60279 0.41686 1.01204
C11 C 0.64446 0.50213 1.06263
C12 C 0.64456 0.45998 1.12031
C13 C 0.68495 0.53711 1.16713
C14 C 0.72492 0.66213 1.15768
C15 C 0.72704 0.70425 1.09927
C16 C 0.68652 0.62513 1.05320
N17 N 0.76647 0.73670 1.20662
C18 C 0.77848 0.86621 1.21446
C19 C 0.68971 0.94703 1.17765
C20 C 0.70123 1.07481 1.18471
C21 C 0.80117 1.12414 1.22899
C22 C 0.88647 1.04524 1.26649
C23 C 0.87648 0.91620 1.26060
C24 C 0.96708 0.83328 1.30156
O25 O 0.96037 0.72292 1.30626
O26 O 1.07152 0.89293 1.33874
H27 H 0.80833 0.43397 0.88586
H28 H 1.02585 0.42144 1.05755
H29 H 1.25842 0.55374 1.02482
H30 H 0.79699 0.27974 1.03125
H31 H 0.72220 0.27268 0.95890
H32 H 0.49781 0.35575 1.02435
H33 H 0.55782 0.46973 0.97383
H34 H 0.61259 0.36293 1.12903
H35 H 0.68326 0.50036 1.21226
H36 H 0.76696 0.79903 1.08897
H37 H 0.69031 0.66031 1.00791
H38 H 0.80985 0.68787 1.24076
H39 H 0.60409 0.91054 1.14390
H40 H 0.63058 1.13639 1.15533
H41 H 0.81065 1.22472 1.23458
H42 H 0.96224 1.08828 1.30134
H43 H 1.12142 0.83028 1.36221
