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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/20/00/55/20005532.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_20005532
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                100.6691
_cell_angle_beta                 99.3816
_cell_angle_gamma                76.3619
_cell_formula_units_Z            2
_cell_length_a                   13.2382
_cell_length_b                   9.155
_cell_length_c                   8.0148
_cell_volume                     920.379
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005532
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 0.684837 0.825283 0.446567
C2 C 0.771542 0.728294 0.377267
C3 C 0.644492 0.963901 0.386437
C4 C 0.813286 0.768624 0.248928
C5 C 0.687995 1.003458 0.259340
C6 C 0.772831 0.905996 0.186173
C7 C 0.630846 0.661136 0.619186
C8 C 0.595538 0.655968 0.776223
C9 C 0.649988 0.524663 0.503466
C10 C 0.585377 0.516534 0.813169
C11 C 0.638576 0.389603 0.543658
C12 C 0.607207 0.383391 0.699859
C13 C 0.568513 0.794508 0.899210
C14 C 0.820676 0.944618 0.045659
C15 C 0.789938 1.112088 0.025712
C16 C 0.835514 1.157228 -0.112556
C17 C 0.851896 1.304509 -0.094497
C18 C 0.852873 1.060990 -0.266735
C19 C 0.886754 1.354187 -0.224259
C20 C 0.887736 1.109583 -0.396906
C21 C 0.905009 1.256210 -0.376862
N1 N 0.641098 0.796804 0.581861
O1 O 0.566714 0.924190 0.878444
O2 O 0.539426 0.770136 1.043293
Cl1 Cl 0.906677 1.538781 -0.192196
Cl2 Cl 0.948783 1.313056 -0.542539
H1 H 0.808353 0.623388 0.427490
H2 H 0.577793 1.041172 0.440593
H3 H 0.881127 0.691642 0.197369
H4 H 0.653939 1.112955 0.217669
H5 H 0.612024 0.888892 0.666274
H6 H 0.671561 0.526882 0.379171
H7 H 0.559053 0.515850 0.934390
H8 H 0.653713 0.286849 0.450367
H9 H 0.598936 0.276581 0.730835
H10 H 0.521655 0.870013 1.110443
H11 H 0.906535 0.909921 0.069146
H12 H 0.797773 0.874841 -0.075739
H13 H 0.704122 1.144173 -0.003011
H14 H 0.809536 1.181761 0.148731
H15 H 0.837901 1.383213 0.023127
H16 H 0.839602 0.945938 -0.286535
H17 H 0.901816 1.034181 -0.516368
