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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/20/00/54/20005486.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_20005486
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.7181
_cell_angle_beta                 87.831
_cell_angle_gamma                106.1894
_cell_formula_units_Z            2
_cell_length_a                   8.8448
_cell_length_b                   10.048
_cell_length_c                   11.9688
_cell_volume                     940.295
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005486
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.078172 0.732574 0.030435
C2 C -0.059447 0.653021 0.000438
C3 C 0.157140 0.881960 -0.047156
C4 C -0.115783 0.720897 -0.105396
C5 C 0.101011 0.947802 -0.153475
C6 C -0.036537 0.868854 -0.184165
C7 C 0.279731 0.666341 0.161061
C8 C 0.315430 0.611633 0.281185
C9 C 0.405406 0.721732 0.063943
C10 C 0.472686 0.616765 0.298775
C11 C 0.558696 0.725510 0.084612
C12 C 0.594653 0.674169 0.202415
C13 C 0.189054 0.545007 0.386176
C14 C -0.096266 0.941723 -0.299422
C15 C -0.176457 1.056658 -0.293789
C16 C -0.246432 1.120453 -0.406289
C17 C -0.403294 1.121797 -0.398020
C18 C -0.155999 1.179971 -0.521651
C19 C -0.469227 1.181019 -0.501304
C20 C -0.220596 1.239108 -0.625088
C21 C -0.377636 1.240033 -0.615782
N1 N 0.127400 0.662981 0.141173
O1 O 0.047726 0.531941 0.383258
O2 O 0.241307 0.499140 0.493643
Cl1 Cl -0.665900 1.178848 -0.483889
Cl2 Cl -0.454783 1.314684 -0.747370
H1 H -0.120881 0.536801 0.060677
H2 H 0.262249 0.945995 -0.023070
H3 H -0.222982 0.657255 -0.127901
H4 H 0.164570 1.063805 -0.213779
H5 H 0.043459 0.606232 0.216906
H6 H 0.379591 0.759680 -0.028346
H7 H 0.496579 0.573760 0.391313
H8 H 0.652370 0.768313 0.007200
H9 H 0.715637 0.677790 0.217923
H10 H 0.147108 0.459039 0.554336
H11 H 0.003267 0.996908 -0.375251
H12 H -0.182079 0.854716 -0.320421
H13 H -0.270201 1.003269 -0.214077
H14 H -0.088452 1.148341 -0.279230
H15 H -0.477228 1.076132 -0.309708
H16 H -0.032667 1.181477 -0.531271
H17 H -0.150136 1.285570 -0.714714
