#------------------------------------------------------------------------------
#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005518.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_20005518
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                 66.6822
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   24.0806
_cell_length_b                   4.3628
_cell_length_c                   19.5512
_cell_volume                     1886.261
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005518
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 0.193422 0.637573 0.954056
C2 C 0.256032 0.644350 0.914569
C3 C 0.168125 0.786953 1.022629
C4 C 0.292329 0.803182 0.942710
C5 C 0.204909 0.940794 1.050931
C6 C 0.267437 0.952901 1.011231
C7 C 0.142300 0.569861 0.867700
C8 C 0.089567 0.462571 0.859288
C9 C 0.179561 0.779159 0.814554
C10 C 0.077677 0.558606 0.797879
C11 C 0.166288 0.870580 0.755110
C12 C 0.115376 0.759727 0.745664
C13 C 0.046814 0.258150 0.914628
C14 C 0.306217 1.119160 1.043301
C15 C 0.333391 0.908612 1.085044
C16 C 0.362341 1.092339 1.127005
C17 C 0.422795 1.179397 1.094619
C18 C 0.327062 1.196388 1.198717
C19 C 0.448034 1.362727 1.133065
C20 C 0.351806 1.379101 1.237448
C21 C 0.412477 1.463061 1.204932
N1 N 0.155793 0.474526 0.926560
O1 O 0.050953 0.162042 0.971184
O2 O -0.000736 0.176971 0.898750
Cl1 Cl 0.523941 1.462087 1.089927
Cl2 Cl 0.442210 1.690723 1.255105
H1 H 0.275807 0.521266 0.862010
H2 H 0.119286 0.782679 1.053241
H3 H 0.341139 0.809099 0.911204
H4 H 0.184758 1.057375 1.104464
H5 H 0.121711 0.350571 0.964798
H6 H 0.219097 0.870985 0.821075
H7 H 0.037292 0.471789 0.792643
H8 H 0.196265 1.032658 0.715206
H9 H 0.105416 0.831546 0.698547
H10 H -0.025095 0.044498 0.939301
H11 H 0.343121 1.241760 0.999369
H12 H 0.278603 1.294160 1.082494
H13 H 0.297043 0.766775 1.124408
H14 H 0.366077 0.751319 1.045464
H15 H 0.451357 1.103633 1.038613
H16 H 0.279560 1.131619 1.224592
H17 H 0.324571 1.458733 1.293438
