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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/20/00/55/20005506.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_20005506
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                83.4352
_cell_angle_beta                 64.8473
_cell_angle_gamma                105.7041
_cell_formula_units_Z            2
_cell_length_a                   12.1856
_cell_length_b                   7.5246
_cell_length_c                   11.7644
_cell_volume                     906.819
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005506
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 0.285239 0.125794 0.988265
C2 C 0.286761 0.088559 1.106852
C3 C 0.171249 0.134067 0.990088
C4 C 0.178300 0.066912 1.222472
C5 C 0.063234 0.109668 1.106539
C6 C 0.064784 0.077356 1.225015
C7 C 0.519090 0.234885 0.819784
C8 C 0.607235 0.241299 0.690801
C9 C 0.570479 0.335798 0.890150
C10 C 0.740505 0.338988 0.640814
C11 C 0.702208 0.432713 0.837239
C12 C 0.789126 0.434486 0.712267
C13 C 0.561219 0.141771 0.610611
C14 C -0.057838 0.035459 1.349366
C15 C -0.123936 -0.178968 1.422051
C16 C -0.153296 -0.311545 1.343937
C17 C -0.278466 -0.391908 1.361826
C18 C -0.054970 -0.360517 1.252644
C19 C -0.305820 -0.515422 1.290104
C20 C -0.081247 -0.483200 1.180724
C21 C -0.206736 -0.561346 1.198711
N1 N 0.388422 0.139560 0.868790
O1 O 0.448451 0.074884 0.633425
O2 O 0.656689 0.127485 0.503178
Cl1 Cl -0.464616 -0.610230 1.317674
Cl2 Cl -0.236165 -0.714849 1.106959
H1 H 0.371571 0.070923 1.108860
H2 H 0.168506 0.160350 0.898567
H3 H 0.181234 0.037174 1.313892
H4 H -0.025117 0.114057 1.105862
H5 H 0.364274 0.100279 0.800069
H6 H 0.505179 0.341813 0.986060
H7 H 0.805445 0.339277 0.542775
H8 H 0.737814 0.510036 0.894578
H9 H 0.892558 0.510308 0.671701
H10 H 0.613823 0.062662 0.458602
H11 H -0.039705 0.115009 1.416115
H12 H -0.125901 0.083722 1.327645
H13 H -0.059879 -0.220346 1.454518
H14 H -0.213734 -0.199335 1.510229
H15 H -0.357630 -0.358751 1.432975
H16 H 0.043854 -0.300736 1.236900
H17 H -0.004742 -0.520593 1.109648
