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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/20/00/55/20005554.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_20005554
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                78.1234
_cell_angle_beta                 86.1679
_cell_angle_gamma                84.2782
_cell_formula_units_Z            2
_cell_length_a                   11.0514
_cell_length_b                   9.4163
_cell_length_c                   9.2284
_cell_volume                     934.039
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005554
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 0.952432 0.260321 0.553952
C2 C 1.011407 0.136342 0.639735
C3 C 0.998340 0.310221 0.409614
C4 C 1.114866 0.066865 0.582460
C5 C 1.100495 0.238141 0.352874
C6 C 1.161538 0.115585 0.438491
C7 C 0.821864 0.369467 0.740613
C8 C 0.703568 0.428179 0.780755
C9 C 0.912902 0.352748 0.844099
C10 C 0.680999 0.463281 0.921296
C11 C 0.887298 0.387808 0.981611
C12 C 0.770554 0.441937 1.022751
C13 C 0.607262 0.460133 0.674238
C14 C 1.272580 0.036526 0.378008
C15 C 1.367114 0.138761 0.302125
C16 C 1.478638 0.068237 0.233711
C17 C 1.530945 -0.069895 0.295319
C18 C 1.534258 0.144523 0.104525
C19 C 1.635691 -0.130311 0.230606
C20 C 1.638948 0.085676 0.039639
C21 C 1.690559 -0.052364 0.102265
N1 N 0.845638 0.332582 0.604746
O1 O 0.613444 0.431074 0.550594
O2 O 0.504058 0.527049 0.723949
Cl1 Cl 1.695503 -0.303813 0.312574
Cl2 Cl 1.821522 -0.123617 0.018299
H1 H 0.974967 0.093579 0.750814
H2 H 0.952728 0.406747 0.342272
H3 H 1.159839 -0.029500 0.651096
H4 H 1.132955 0.278773 0.239291
H5 H 0.776449 0.362512 0.534174
H6 H 1.004825 0.313260 0.813658
H7 H 0.590112 0.508370 0.948844
H8 H 0.960165 0.373432 1.058383
H9 H 0.751004 0.468587 1.131417
H10 H 0.448440 0.540305 0.644468
H11 H 1.313121 -0.044295 0.469194
H12 H 1.246718 -0.026262 0.298323
H13 H 1.324469 0.222230 0.214807
H14 H 1.394434 0.199224 0.383072
H15 H 1.490900 -0.133871 0.395492
H16 H 1.494736 0.252435 0.053877
H17 H 1.681895 0.145571 -0.060703
