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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/20/00/54/20005483.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_20005483
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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 72.0045
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.6546
_cell_length_b                   20.1129
_cell_length_c                   12.8116
_cell_volume                     1875.936
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005483
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X+1/2,-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 0.602269 0.904266 0.880407
C2 C 0.415749 0.892453 0.933001
C3 C 0.713423 0.923378 0.943594
C4 C 0.344405 0.898691 1.046163
C5 C 0.639628 0.930521 1.056391
C6 C 0.453965 0.918335 1.109818
C7 C 0.656590 0.852845 0.696014
C8 C 0.735192 0.860198 0.580386
C9 C 0.558752 0.793946 0.735149
C10 C 0.708803 0.810306 0.510168
C11 C 0.536264 0.745723 0.663692
C12 C 0.609739 0.753475 0.550141
C13 C 0.845028 0.918867 0.533917
C14 C 0.375065 0.921754 1.232603
C15 C 0.421545 0.858172 1.284655
C16 C 0.331769 0.850703 1.406175
C17 C 0.341610 0.900405 1.479924
C18 C 0.239698 0.791943 1.448211
C19 C 0.261386 0.892159 1.592305
C20 C 0.159327 0.783162 1.560281
C21 C 0.169431 0.833181 1.633100
N1 N 0.679868 0.901276 0.765886
O1 O 0.889898 0.963290 0.585614
O2 O 0.896033 0.921580 0.423559
Cl1 Cl 0.278691 0.956160 1.679680
Cl2 Cl 0.067176 0.820884 1.772931
H1 H 0.326366 0.879719 0.884510
H2 H 0.858681 0.932638 0.902958
H3 H 0.198746 0.889360 1.086097
H4 H 0.728255 0.945881 1.104254
H5 H 0.773527 0.936727 0.729089
H6 H 0.503344 0.786095 0.823070
H7 H 0.769584 0.817359 0.422337
H8 H 0.460788 0.700733 0.697225
H9 H 0.590819 0.715430 0.494468
H10 H 0.967516 0.962012 0.404000
H11 H 0.428043 0.965486 1.264588
H12 H 0.225186 0.927435 1.256115
H13 H 0.382438 0.815398 1.243337
H14 H 0.571802 0.855130 1.265447
H15 H 0.413061 0.946804 1.450573
H16 H 0.230538 0.752365 1.392217
H17 H 0.087462 0.737418 1.592710
