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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/20/00/54/20005480.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_20005480
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                95.2766
_cell_angle_beta                 76.7522
_cell_angle_gamma                97.6804
_cell_formula_units_Z            2
_cell_length_a                   7.5832
_cell_length_b                   12.3423
_cell_length_c                   10.3232
_cell_volume                     930.156
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005480
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 0.534246 0.396920 0.715807
C2 C 0.615605 0.367216 0.813814
C3 C 0.541539 0.508231 0.696047
C4 C 0.700517 0.446664 0.890476
C5 C 0.625072 0.586821 0.774589
C6 C 0.706115 0.557858 0.872913
C7 C 0.296584 0.305263 0.595789
C8 C 0.237635 0.208356 0.523568
C9 C 0.180557 0.388549 0.626586
C10 C 0.073435 0.201241 0.480732
C11 C 0.019655 0.378539 0.583089
C12 C -0.034763 0.285531 0.507756
C13 C 0.340932 0.113578 0.499230
C14 C 0.800302 0.643834 0.954600
C15 C 0.989936 0.688897 0.877631
C16 C 1.074458 0.789108 0.945301
C17 C 1.156823 0.878863 0.872254
C18 C 1.071449 0.796049 1.081647
C19 C 1.235510 0.972767 0.932249
C20 C 1.149457 0.889258 1.142394
C21 C 1.231923 0.978321 1.068333
N1 N 0.457312 0.313047 0.637489
O1 O 0.489734 0.109895 0.524718
O2 O 0.257174 0.024501 0.443073
Cl1 Cl 1.335705 1.081573 0.834748
Cl2 Cl 1.327226 1.094038 1.147913
H1 H 0.610180 0.280788 0.829848
H2 H 0.486553 0.532925 0.616375
H3 H 0.762888 0.421847 0.966554
H4 H 0.629125 0.673207 0.758103
H5 H 0.518234 0.242841 0.618891
H6 H 0.216456 0.460571 0.687951
H7 H 0.032303 0.126538 0.425634
H8 H -0.066134 0.444696 0.609296
H9 H -0.160872 0.278766 0.473137
H10 H 0.339645 -0.030918 0.431707
H11 H 0.717710 0.712257 0.986378
H12 H 0.811403 0.609029 1.046196
H13 H 1.079334 0.623279 0.859758
H14 H 0.979403 0.708720 0.778252
H15 H 1.160646 0.876784 0.766050
H16 H 1.008207 0.727457 1.141760
H17 H 1.147369 0.894325 1.248361
