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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/20/00/55/20005544.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_20005544
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                95.142
_cell_angle_beta                 80.6293
_cell_angle_gamma                89.1476
_cell_formula_units_Z            2
_cell_length_a                   8.5486
_cell_length_b                   10.5765
_cell_length_c                   10.4842
_cell_volume                     931.089
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005544
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 0.489910 0.285040 0.430832
C2 C 0.467193 0.340276 0.559012
C3 C 0.588692 0.177225 0.397206
C4 C 0.540686 0.286976 0.650664
C5 C 0.664153 0.125763 0.489461
C6 C 0.640835 0.179156 0.617788
C7 C 0.260486 0.359694 0.337344
C8 C 0.204513 0.417403 0.235135
C9 C 0.147119 0.323848 0.439928
C10 C 0.040935 0.438778 0.240880
C11 C -0.012894 0.345753 0.442085
C12 C -0.068149 0.404132 0.342875
C13 C 0.315615 0.454322 0.124113
C14 C 0.719771 0.127659 0.721629
C15 C 0.789783 -0.007585 0.690220
C16 C 0.819948 -0.067751 0.808890
C17 C 0.972180 -0.102637 0.825670
C18 C 0.692661 -0.092761 0.904226
C19 C 0.998259 -0.159857 0.935203
C20 C 0.717343 -0.149628 1.013556
C21 C 0.870434 -0.183393 1.029979
N1 N 0.419621 0.338847 0.334927
O1 O 0.458617 0.431504 0.101889
O2 O 0.247093 0.521265 0.043512
Cl1 Cl 1.191515 -0.200988 0.950083
Cl2 Cl 0.897360 -0.254604 1.168111
H1 H 0.392243 0.425708 0.585317
H2 H 0.605871 0.133699 0.297691
H3 H 0.521815 0.330659 0.750333
H4 H 0.741499 0.042052 0.459861
H5 H 0.488918 0.351540 0.248809
H6 H 0.187387 0.276911 0.517233
H7 H 0.001506 0.483300 0.161761
H8 H -0.096882 0.316029 0.522603
H9 H -0.194250 0.421216 0.345468
H10 H 0.332478 0.538632 -0.024942
H11 H 0.813802 0.191571 0.744694
H12 H 0.632544 0.131884 0.811560
H13 H 0.705985 -0.066139 0.643352
H14 H 0.899548 -0.008871 0.619195
H15 H 1.073809 -0.085487 0.752886
H16 H 0.572121 -0.068213 0.892119
H17 H 0.618489 -0.169323 1.087583
