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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/20/00/55/20005555.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_20005555
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                90.7187
_cell_angle_beta                 92.4052
_cell_angle_gamma                75.7658
_cell_formula_units_Z            2
_cell_length_a                   8.7042
_cell_length_b                   11.6953
_cell_length_c                   9.467
_cell_volume                     933.311
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005555
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 0.079752 0.304644 0.996357
C2 C 0.101499 0.346280 1.132852
C3 C -0.007381 0.219477 0.977316
C4 C 0.040460 0.301293 1.247150
C5 C -0.070291 0.177092 1.091996
C6 C -0.045984 0.216059 1.229284
C7 C 0.283222 0.367284 0.859143
C8 C 0.317540 0.418065 0.732000
C9 C 0.406481 0.334582 0.963007
C10 C 0.469077 0.436668 0.715875
C11 C 0.554569 0.353425 0.943223
C12 C 0.587591 0.405501 0.819804
C13 C 0.196605 0.451232 0.617669
C14 C -0.118163 0.171417 1.352195
C15 C -0.297826 0.220971 1.348448
C16 C -0.387446 0.178425 1.460957
C17 C -0.313462 0.123217 1.583724
C18 C -0.551603 0.195002 1.442097
C19 C -0.400898 0.086267 1.686170
C20 C -0.639441 0.158948 1.543657
C21 C -0.564623 0.104267 1.666698
N1 N 0.135342 0.349139 0.876850
O1 O 0.066168 0.429300 0.611722
O2 O 0.239500 0.512457 0.513058
Cl1 Cl -0.301206 0.017334 1.836954
Cl2 Cl -0.677770 0.059542 1.792010
H1 H 0.164064 0.415516 1.148908
H2 H -0.024292 0.186531 0.871230
H3 H 0.058676 0.334559 1.352974
H4 H -0.137474 0.110422 1.075071
H5 H 0.064828 0.359641 0.787065
H6 H 0.384774 0.291882 1.058728
H7 H 0.491507 0.476226 0.618099
H8 H 0.646927 0.326121 1.025594
H9 H 0.704247 0.420394 0.805393
H10 H 0.150690 0.527573 0.444922
H11 H -0.091152 0.074423 1.351182
H12 H -0.065049 0.196711 1.451421
H13 H -0.322560 0.317933 1.352877
H14 H -0.346792 0.201793 1.244307
H15 H -0.185933 0.107444 1.602505
H16 H -0.611328 0.237289 1.346130
H17 H -0.767071 0.172096 1.528990
