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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/20/00/54/20005473.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_20005473
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                102.3007
_cell_angle_beta                 125.8239
_cell_angle_gamma                96.8532
_cell_formula_units_Z            2
_cell_length_a                   8.4533
_cell_length_b                   14.9954
_cell_length_c                   9.7537
_cell_volume                     931.848
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005473
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 0.234122 0.303195 0.578758
C2 C 0.245198 0.266103 0.440774
C3 C 0.040196 0.296919 0.530073
C4 C 0.069806 0.224372 0.262413
C5 C -0.134486 0.254230 0.350010
C6 C -0.125112 0.216294 0.212556
C7 C 0.466482 0.369898 0.919908
C8 C 0.669929 0.425655 1.077721
C9 C 0.325270 0.336632 0.944961
C10 C 0.717946 0.450322 1.247793
C11 C 0.378421 0.361706 1.114733
C12 C 0.574515 0.420129 1.268193
C13 C 0.830533 0.458693 1.065876
C14 C -0.316089 0.172804 0.018631
C15 C -0.349784 0.069254 -0.076459
C16 C -0.533444 0.027546 -0.274339
C17 C -0.562199 -0.061805 -0.379045
C18 C -0.678460 0.074492 -0.358702
C19 C -0.729446 -0.103526 -0.561490
C20 C -0.846150 0.033416 -0.541361
C21 C -0.873129 -0.055605 -0.644088
N1 N 0.420508 0.344650 0.753859
O1 O 0.814122 0.439116 0.928910
O2 O 1.009618 0.515818 1.225313
Cl1 Cl -0.755166 -0.215094 -0.683119
Cl2 Cl -1.084370 -0.104556 -0.872198
H1 H 0.394991 0.270629 0.476094
H2 H 0.023806 0.329503 0.629762
H3 H 0.084722 0.197440 0.158782
H4 H -0.283415 0.251226 0.315905
H5 H 0.545679 0.365470 0.761744
H6 H 0.174877 0.287344 0.830220
H7 H 0.873309 0.493921 1.365080
H8 H 0.264647 0.333987 1.127725
H9 H 0.614715 0.440088 1.401035
H10 H 1.101185 0.531646 1.198820
H11 H -0.448402 0.176982 0.013326
H12 H -0.312371 0.216598 -0.057504
H13 H -0.212118 0.063682 -0.061331
H14 H -0.363654 0.024233 -0.006192
H15 H -0.451957 -0.100445 -0.317792
H16 H -0.662203 0.144295 -0.282709
H17 H -0.958454 0.070316 -0.606522
