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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/20/00/47/20004714.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_20004714
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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 31.242998
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   26.037
_cell_length_b                   5.388
_cell_length_c                   13.815
_cell_volume                     1005.216
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           46_E-921.621_____d_____1.28
_cod_original_cell_volume        1005.2164
_cod_original_sg_symbol_H-M      'P 21'
_tcod_database_code              20004714
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
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 0.36017 0.62294 2.33074
C2 C 0.32737 0.55796 2.47707
C3 C 0.37034 0.67137 2.48801
C4 C 0.44493 0.84735 2.35933
C5 C 0.47641 0.91051 2.21558
C6 C 0.43502 0.80020 2.20113
Cl7 Cl 0.30892 0.48518 2.30886
Cl8 Cl 0.23320 0.33518 2.64572
C9 C 0.49092 0.96586 2.37391
C10 C 0.57514 0.80071 2.28075
C11 C 0.65844 0.76661 2.07437
C12 C 0.66488 0.55493 2.00669
C13 C 0.74037 0.52361 1.81746
C14 C 0.81459 0.70482 1.68637
C15 C 0.80740 0.92024 1.75511
C16 C 0.73078 0.94771 1.94530
N17 N 0.88947 0.66535 1.49560
C18 C 0.98302 0.77750 1.32862
C19 C 1.03352 0.89585 1.32315
C20 C 1.12548 1.00812 1.15979
C21 C 1.16890 1.00292 0.99845
C22 C 1.12082 0.88169 1.00087
C23 C 1.02842 0.76588 1.16309
C24 C 0.97867 0.63459 1.16237
O25 O 0.90533 0.50822 1.28126
O26 O 1.02412 0.66388 1.00267
H27 H 0.34548 0.62140 2.60130
H28 H 0.53606 1.04794 2.11079
H29 H 0.46255 0.85440 2.08492
H30 H 0.43363 0.99776 2.52176
H31 H 0.52056 1.15118 2.30871
H32 H 0.54442 0.61992 2.35243
H33 H 0.60411 0.88546 2.30105
H34 H 0.60812 0.40968 2.10576
H35 H 0.74281 0.35316 1.76938
H36 H 0.86011 1.07399 1.66034
H37 H 0.72669 1.11833 1.99549
H38 H 0.86831 0.55018 1.47659
H39 H 1.00296 0.89343 1.44631
H40 H 1.16374 1.09977 1.15869
H41 H 1.24125 1.09144 0.86971
H42 H 1.15849 0.87937 0.86948
H43 H 0.98536 0.57225 1.02006
