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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/20/00/54/20005485.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_20005485
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 113.9644
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.3071
_cell_length_b                   11.2978
_cell_length_c                   21.3796
_cell_volume                     1833.551
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005485
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X,-Y+1/2,Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.562379 0.752584 0.129942
C2 C 0.479765 0.860244 0.103140
C3 C 0.721507 0.754869 0.188018
C4 C 0.555149 0.966558 0.133122
C5 C 0.796383 0.862287 0.216891
C6 C 0.715968 0.969971 0.190120
C7 C 0.545783 0.540765 0.092895
C8 C 0.433442 0.440924 0.067130
C9 C 0.726354 0.525780 0.108519
C10 C 0.505938 0.331585 0.061045
C11 C 0.793020 0.417042 0.101437
C12 C 0.683977 0.318152 0.078274
C13 C 0.243076 0.450445 0.047178
C14 C 0.793893 1.085333 0.223481
C15 C 0.728975 1.121292 0.278601
C16 C 0.774901 1.246653 0.302422
C17 C 0.911330 1.274686 0.364728
C18 C 0.680456 1.339347 0.260090
C19 C 0.953554 1.391920 0.384661
C20 C 0.721405 1.456333 0.279410
C21 C 0.858533 1.483461 0.341878
N1 N 0.476222 0.648309 0.098656
O1 O 0.160717 0.541647 0.043891
O2 O 0.157748 0.346141 0.030639
Cl1 Cl 1.125415 1.420741 0.463302
Cl2 Cl 0.906763 1.630875 0.364849
H1 H 0.355916 0.859312 0.057934
H2 H 0.784438 0.672532 0.211691
H3 H 0.488610 1.049422 0.111387
H4 H 0.920506 0.862287 0.262141
H5 H 0.342135 0.650645 0.076685
H6 H 0.813291 0.601877 0.124530
H7 H 0.417382 0.256780 0.041786
H8 H 0.933142 0.409394 0.113646
H9 H 0.737588 0.232835 0.073155
H10 H 0.034592 0.365151 0.017604
H11 H 0.938491 1.080328 0.246631
H12 H 0.759124 1.155677 0.184661
H13 H 0.584656 1.112257 0.256509
H14 H 0.780170 1.058867 0.321613
H15 H 0.987363 1.204758 0.399011
H16 H 0.572336 1.319184 0.211251
H17 H 0.647578 1.528376 0.246627
