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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/20/00/55/20005542.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_20005542
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                67.7374
_cell_angle_beta                 124.2399
_cell_angle_gamma                94.1599
_cell_formula_units_Z            2
_cell_length_a                   7.942
_cell_length_b                   22.0657
_cell_length_c                   7.2801
_cell_volume                     959.445
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005542
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 0.759317 0.179254 0.922949
C2 C 0.579442 0.226506 0.786641
C3 C 0.911374 0.169965 1.164211
C4 C 0.553434 0.264005 0.887752
C5 C 0.884674 0.208572 1.261460
C6 C 0.706111 0.256518 1.125245
C7 C 0.944024 0.117746 0.841425
C8 C 0.937539 0.069692 0.752155
C9 C 1.129026 0.142536 0.948276
C10 C 1.114299 0.047582 0.778710
C11 C 1.299952 0.119802 0.970903
C12 C 1.295449 0.071575 0.888242
C13 C 0.747580 0.043806 0.629417
C14 C 0.682469 0.298469 1.233415
C15 C 0.842382 0.344358 1.298200
C16 C 0.822399 0.397912 1.080309
C17 C 0.736682 0.463538 0.996091
C18 C 0.887537 0.383219 0.956443
C19 C 0.714227 0.513559 0.792612
C20 C 0.865747 0.432768 0.753702
C21 C 0.778810 0.498198 0.670137
N1 N 0.773145 0.139777 0.818107
O1 O 0.580048 0.061785 0.581061
O2 O 0.770093 -0.004674 0.571186
Cl1 Cl 0.605747 0.594501 0.696934
Cl2 Cl 0.754182 0.558941 0.415482
H1 H 0.460154 0.233664 0.599541
H2 H 1.048363 0.131415 1.276396
H3 H 0.412764 0.301008 0.777999
H4 H 1.004501 0.200388 1.449980
H5 H 0.641525 0.125040 0.710079
H6 H 1.134638 0.181001 1.009427
H7 H 1.104985 0.010776 0.709414
H8 H 1.439649 0.140479 1.053257
H9 H 1.430753 0.053811 0.907383
H10 H 0.634801 -0.016889 0.491411
H11 H 0.526126 0.328975 1.106644
H12 H 0.696225 0.265884 1.400634
H13 H 0.826528 0.367313 1.398905
H14 H 0.998838 0.313888 1.423785
H15 H 0.685352 0.476691 1.089024
H16 H 0.956005 0.332353 1.019048
H17 H 0.916317 0.421433 0.657333
