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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/20/00/55/20005513.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_20005513
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                86.9662
_cell_angle_beta                 82.0455
_cell_angle_gamma                59.6755
_cell_formula_units_Z            2
_cell_length_a                   10.186
_cell_length_b                   7.0226
_cell_length_c                   15.0212
_cell_volume                     918.382
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005513
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 0.794266 0.783837 0.670993
C2 C 0.713471 0.906069 0.749822
C3 C 0.953080 0.647223 0.665348
C4 C 0.790418 0.891034 0.821673
C5 C 1.029354 0.635783 0.736970
C6 C 0.949243 0.756479 0.816614
C7 C 0.731009 0.859469 0.515663
C8 C 0.677984 0.807918 0.442802
C9 C 0.803620 0.985618 0.497749
C10 C 0.697668 0.885403 0.356743
C11 C 0.821410 1.058553 0.412262
C12 C 0.768517 1.009473 0.340601
C13 C 0.603432 0.675204 0.456969
C14 C 1.030067 0.746270 0.895037
C15 C 1.165818 0.520016 0.910827
C16 C 1.232244 0.504595 0.996573
C17 C 1.385045 0.345967 1.002013
C18 C 1.148272 0.644137 1.071066
C19 C 1.452010 0.323213 1.079318
C20 C 1.214310 0.623084 1.148576
C21 C 1.366202 0.462908 1.153495
N1 N 0.713835 0.787675 0.600589
O1 O 0.571585 0.609352 0.529152
O2 O 0.573520 0.620993 0.380548
Cl1 Cl 1.642824 0.120883 1.081116
Cl2 Cl 1.445043 0.442070 1.251415
H1 H 0.589616 1.011433 0.754202
H2 H 1.015725 0.550114 0.604046
H3 H 0.725794 0.985858 0.883279
H4 H 1.153304 0.528567 0.730865
H5 H 0.653022 0.707935 0.608352
H6 H 0.844256 1.026558 0.552933
H7 H 0.655560 0.844707 0.302316
H8 H 0.877151 1.156833 0.401062
H9 H 0.782673 1.067960 0.273566
H10 H 0.525506 0.533915 0.399367
H11 H 1.069575 0.866799 0.886447
H12 H 0.944376 0.802045 0.955133
H13 H 1.130175 0.395798 0.910702
H14 H 1.257934 0.472505 0.854278
H15 H 1.454679 0.235930 0.944878
H16 H 1.029311 0.771810 1.069969
H17 H 1.148360 0.731929 1.206424
