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#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005568.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_20005568
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_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 73.5507
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.7864
_cell_length_b                   19.7991
_cell_length_c                   9.1431
_cell_volume                     1872.691
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005568
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X,-Y+1/2,Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.427825 0.737861 0.773759
C2 C 0.344944 0.710816 0.907291
C3 C 0.425563 0.807695 0.750960
C4 C 0.263509 0.752315 1.014560
C5 C 0.344434 0.848644 0.860333
C6 C 0.262318 0.822182 0.994338
C7 C 0.623104 0.701597 0.564754
C8 C 0.677776 0.648957 0.459922
C9 C 0.698524 0.759908 0.562282
C10 C 0.799369 0.658218 0.354298
C11 C 0.818220 0.767127 0.457262
C12 C 0.869513 0.716789 0.350339
C13 C 0.610313 0.584556 0.462412
C14 C 0.172766 0.865752 1.112879
C15 C 0.076461 0.905443 1.050065
C16 C -0.033218 0.933991 1.174451
C17 C -0.016843 0.992501 1.251585
C18 C -0.152371 0.901062 1.220610
C19 C -0.116305 1.017977 1.370811
C20 C -0.252279 0.926010 1.339587
C21 C -0.235029 0.984580 1.415517
N1 N 0.504776 0.692597 0.669136
O1 O 0.505943 0.568835 0.550184
O2 O 0.676558 0.539468 0.359440
Cl1 Cl -0.089576 1.091507 1.461142
Cl2 Cl -0.362048 1.014666 1.563784
H1 H 0.345885 0.656569 0.926348
H2 H 0.483756 0.829957 0.645259
H3 H 0.200001 0.729974 1.117565
H4 H 0.345059 0.902874 0.839637
H5 H 0.468614 0.645100 0.668556
H6 H 0.663603 0.798879 0.647289
H7 H 0.837939 0.617450 0.275062
H8 H 0.873419 0.812878 0.459839
H9 H 0.963305 0.723076 0.267462
H10 H 0.622667 0.499468 0.374898
H11 H 0.118069 0.833694 1.207280
H12 H 0.227124 0.901506 1.163377
H13 H 0.127394 0.946244 0.975448
H14 H 0.038329 0.871643 0.977889
H15 H 0.074868 1.019474 1.218625
H16 H -0.167230 0.855224 1.161984
H17 H -0.345177 0.900470 1.375004
