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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/20/00/55/20005548.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_20005548
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                65.2048
_cell_angle_beta                 80.6817
_cell_angle_gamma                82.4224
_cell_formula_units_Z            2
_cell_length_a                   6.9239
_cell_length_b                   16.3619
_cell_length_c                   9.147
_cell_volume                     925.935
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005548
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 0.458291 0.861812 0.984277
C2 C 0.271043 0.831166 1.011744
C3 C 0.591849 0.811814 1.095336
C4 C 0.217968 0.755259 1.150291
C5 C 0.537535 0.735708 1.231590
C6 C 0.348142 0.706807 1.263587
C7 C 0.428042 1.010283 0.744104
C8 C 0.525765 1.068994 0.593981
C9 C 0.231720 1.035498 0.786576
C10 C 0.422478 1.146159 0.491623
C11 C 0.134774 1.112096 0.682999
C12 C 0.228006 1.167794 0.533034
C13 C 0.734141 1.051389 0.546216
C14 C 0.289794 0.624333 1.411942
C15 C 0.281933 0.634377 1.572389
C16 C 0.219021 0.549825 1.714154
C17 C 0.350057 0.494421 1.821640
C18 C 0.029928 0.522199 1.736220
C19 C 0.294641 0.414050 1.949037
C20 C -0.026946 0.442435 1.862804
C21 C 0.105067 0.387711 1.970168
N1 N 0.528044 0.934998 0.845505
O1 O 0.842156 0.987616 0.623710
O2 O 0.804859 1.113585 0.401990
Cl1 Cl 0.465622 0.348191 2.078827
Cl2 Cl 0.029255 0.288180 2.127790
H1 H 0.168519 0.864688 0.922650
H2 H 0.739428 0.833959 1.073008
H3 H 0.071473 0.732404 1.169371
H4 H 0.644893 0.697775 1.315306
H5 H 0.674131 0.930611 0.807243
H6 H 0.157646 0.995407 0.904738
H7 H 0.500495 1.189373 0.377636
H8 H -0.016552 1.129302 0.720905
H9 H 0.150446 1.227612 0.451801
H10 H 0.941773 1.094020 0.385270
H11 H 0.145421 0.606854 1.403275
H12 H 0.392666 0.566184 1.416612
H13 H 0.426614 0.649844 1.584526
H14 H 0.181186 0.692837 1.569077
H15 H 0.498886 0.513485 1.807569
H16 H -0.075375 0.564430 1.653752
H17 H -0.174445 0.421367 1.880473
