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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/20/00/55/20005561.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_20005561
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                 90.1109
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.817
_cell_length_b                   29.1472
_cell_length_c                   8.0371
_cell_volume                     1831.199
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005561
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 0.565548 0.875804 0.731567
C2 C 0.567029 0.830340 0.677317
C3 C 0.504808 0.885876 0.890321
C4 C 0.508645 0.795651 0.780947
C5 C 0.447931 0.850875 0.993749
C6 C 0.447184 0.805360 0.940173
C7 C 0.533675 0.927428 0.491607
C8 C 0.605737 0.960178 0.380698
C9 C 0.366413 0.911776 0.458626
C10 C 0.509536 0.975741 0.244230
C11 C 0.275639 0.927809 0.323141
C12 C 0.345991 0.959990 0.213954
C13 C 0.778468 0.977817 0.408698
C14 C 0.393413 0.767054 1.053387
C15 C 0.542441 0.751047 1.163995
C16 C 0.512684 0.706020 1.249669
C17 C 0.462425 0.703899 1.415444
C18 C 0.536981 0.664905 1.163529
C19 C 0.435064 0.661955 1.493738
C20 C 0.509763 0.622963 1.240182
C21 C 0.458437 0.621195 1.405847
N1 N 0.623402 0.911464 0.625848
O1 O 0.872489 0.968135 0.525401
O2 O 0.832157 1.007290 0.290655
Cl1 Cl 0.373265 0.661686 1.701353
Cl2 Cl 0.425762 0.568106 1.498489
H1 H 0.613779 0.822790 0.552844
H2 H 0.502424 0.921456 0.931086
H3 H 0.510199 0.760176 0.737971
H4 H 0.400875 0.859038 1.117877
H5 H 0.739990 0.926167 0.644491
H6 H 0.309050 0.886989 0.542684
H7 H 0.567522 1.000831 0.161875
H8 H 0.146478 0.915112 0.302173
H9 H 0.273457 0.972434 0.107788
H10 H 0.946431 1.016193 0.324503
H11 H 0.285727 0.777626 1.132284
H12 H 0.347954 0.737845 0.978876
H13 H 0.656651 0.747888 1.085081
H14 H 0.571039 0.777859 1.256026
H15 H 0.444084 0.735264 1.486683
H16 H 0.577992 0.665883 1.034088
H17 H 0.528625 0.590981 1.173232
