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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/20/00/55/20005538.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_20005538
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                 83.4185
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.133
_cell_length_b                   9.8765
_cell_length_c                   15.5928
_cell_volume                     1856.196
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005538
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 0.420990 0.392632 0.334800
C2 C 0.379698 0.266750 0.363916
C3 C 0.396097 0.506911 0.385653
C4 C 0.313518 0.256354 0.442258
C5 C 0.328692 0.495859 0.463735
C6 C 0.286829 0.370874 0.493207
C7 C 0.594115 0.362080 0.237436
C8 C 0.651049 0.365896 0.152450
C9 C 0.652017 0.312744 0.304294
C10 C 0.761383 0.321083 0.137967
C11 C 0.760654 0.269881 0.287716
C12 C 0.816837 0.273442 0.204295
C13 C 0.595091 0.414747 0.080209
C14 C 0.213180 0.356534 0.577029
C15 C 0.268826 0.281548 0.646748
C16 C 0.189523 0.251757 0.725892
C17 C 0.129039 0.355968 0.769475
C18 C 0.174351 0.120315 0.757690
C19 C 0.055664 0.330072 0.842773
C20 C 0.101298 0.093377 0.830840
C21 C 0.041440 0.197901 0.873883
N1 N 0.486440 0.404217 0.253868
O1 O 0.502776 0.465926 0.085201
O2 O 0.654473 0.397682 0.002488
Cl1 Cl -0.016699 0.464627 0.894252
Cl2 Cl -0.049379 0.160946 0.965230
H1 H 0.399588 0.178069 0.323677
H2 H 0.429309 0.604443 0.362935
H3 H 0.280197 0.158056 0.463865
H4 H 0.308403 0.586011 0.502617
H5 H 0.454057 0.447925 0.203266
H6 H 0.609924 0.310055 0.369653
H7 H 0.802695 0.325043 0.072430
H8 H 0.802940 0.233186 0.341050
H9 H 0.902339 0.239606 0.191906
H10 H 0.608540 0.434377 -0.038792
H11 H 0.185987 0.457216 0.600706
H12 H 0.137376 0.301262 0.565989
H13 H 0.304694 0.186296 0.620034
H14 H 0.339000 0.342445 0.663859
H15 H 0.138993 0.460146 0.747277
H16 H 0.220651 0.037415 0.724676
H17 H 0.089680 -0.009152 0.855470
