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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/20/00/55/20005517.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_20005517
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                 89.0122
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.0107
_cell_length_b                   19.8151
_cell_length_c                   17.9974
_cell_volume                     1786.652
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005517
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 0.994403 0.737745 0.980601
C2 C 1.206372 0.727664 1.028874
C3 C 0.892108 0.802921 0.973120
C4 C 1.312282 0.781279 1.068015
C5 C 1.003746 0.856342 1.011709
C6 C 1.214749 0.846900 1.060226
C7 C 0.739019 0.680659 0.881442
C8 C 0.537110 0.631615 0.869851
C9 C 0.787009 0.728554 0.825014
C10 C 0.391063 0.633069 0.803980
C11 C 0.638887 0.728850 0.761050
C12 C 0.437208 0.681391 0.750071
C13 C 0.489412 0.577313 0.923835
C14 C 1.346293 0.904368 1.100098
C15 C 1.166333 0.963846 1.121874
C16 C 1.318125 1.014033 1.167269
C17 C 1.274914 1.018511 1.243736
C18 C 1.520207 1.053538 1.135205
C19 C 1.424717 1.062039 1.287114
C20 C 1.670285 1.097121 1.177840
C21 C 1.623542 1.101743 1.254131
N1 N 0.886881 0.680988 0.945153
O1 O 0.607437 0.568966 0.981971
O2 O 0.303916 0.532474 0.902518
Cl1 Cl 1.359153 1.065390 1.382177
Cl2 Cl 1.814352 1.157081 1.305962
H1 H 1.286984 0.677023 1.035195
H2 H 0.722229 0.811764 0.937649
H3 H 1.476856 0.772169 1.105529
H4 H 0.919488 0.906524 1.004449
H5 H 0.855592 0.639804 0.977985
H6 H 0.946576 0.764989 0.832180
H7 H 0.238756 0.594840 0.796295
H8 H 0.682774 0.766415 0.718483
H9 H 0.321103 0.681904 0.699680
H10 H 0.294998 0.499207 0.941940
H11 H 1.440294 0.884870 1.150520
H12 H 1.511943 0.923782 1.065172
H13 H 1.092743 0.988681 1.071580
H14 H 0.990037 0.945590 1.152867
H15 H 1.121475 0.987855 1.270772
H16 H 1.558712 1.050743 1.075530
H17 H 1.825564 1.128290 1.152634
