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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/20/00/54/20005475.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_20005475
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                71.3331
_cell_angle_beta                 86.1419
_cell_angle_gamma                88.3572
_cell_formula_units_Z            2
_cell_length_a                   9.4363
_cell_length_b                   11.8247
_cell_length_c                   8.7895
_cell_volume                     927.021
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005475
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 0.990930 0.210310 0.862206
C2 C 1.131967 0.178943 0.897521
C3 C 0.963802 0.288142 0.709712
C4 C 1.241789 0.227903 0.784546
C5 C 1.074770 0.335204 0.597263
C6 C 1.215919 0.307204 0.632619
C7 C 0.860472 0.137661 1.132204
C8 C 0.736974 0.079570 1.222107
C9 C 0.962716 0.174035 1.216270
C10 C 0.724012 0.056518 1.389309
C11 C 0.946441 0.149887 1.380835
C12 C 0.827749 0.089283 1.470021
C13 C 0.620199 0.048489 1.141595
C14 C 1.335816 0.358149 0.510798
C15 C 1.408308 0.266180 0.440919
C16 C 1.518346 0.321471 0.308036
C17 C 1.504043 0.319566 0.152341
C18 C 1.635331 0.380311 0.336125
C19 C 1.603741 0.373295 0.027868
C20 C 1.735244 0.434155 0.213111
C21 C 1.720179 0.431103 0.057980
N1 N 0.874977 0.160684 0.968835
O1 O 0.618982 0.060297 0.998266
O2 O 0.506693 0.002476 1.241315
Cl1 Cl 1.579500 0.366694 -0.163279
Cl2 Cl 1.847147 0.499593 -0.093640
H1 H 1.155061 0.114202 1.012607
H2 H 0.854350 0.312391 0.680951
H3 H 1.351016 0.203058 0.814840
H4 H 1.051339 0.396223 0.479318
H5 H 0.787423 0.141245 0.920512
H6 H 1.054151 0.224102 1.149581
H7 H 0.628762 0.012000 1.454689
H8 H 1.027681 0.179901 1.441018
H9 H 0.816147 0.070028 1.599565
H10 H 0.438953 -0.014836 1.173826
H11 H 1.295547 0.431934 0.411265
H12 H 1.415818 0.397588 0.563676
H13 H 1.457418 0.195952 0.538101
H14 H 1.327239 0.221837 0.396602
H15 H 1.413878 0.275277 0.125709
H16 H 1.649270 0.383140 0.456822
H17 H 1.826481 0.479300 0.235398
