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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/20/00/55/20005505.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_20005505
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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 77.125
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.4802
_cell_length_b                   10.6945
_cell_length_c                   14.17
_cell_volume                     1843.714
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005505
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X+1/2,-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 0.794234 0.346611 0.866763
C2 C 0.865606 0.358372 0.929156
C3 C 0.833443 0.371141 0.768189
C4 C 0.974099 0.394598 0.893686
C5 C 0.941227 0.409335 0.733776
C6 C 1.013521 0.420901 0.795809
C7 C 0.591913 0.364348 0.896170
C8 C 0.487697 0.304526 0.922204
C9 C 0.595148 0.488872 0.863301
C10 C 0.392797 0.370075 0.913916
C11 C 0.500112 0.550707 0.856427
C12 C 0.397619 0.492052 0.881525
C13 C 0.478995 0.175120 0.956610
C14 C 1.130136 0.462368 0.757468
C15 C 1.200740 0.369299 0.687993
C16 C 1.320423 0.405184 0.663030
C17 C 1.401134 0.315265 0.662966
C18 C 1.354166 0.528473 0.641164
C19 C 1.512232 0.345984 0.640788
C20 C 1.464674 0.560086 0.618940
C21 C 1.544570 0.469281 0.618601
N1 N 0.686222 0.302661 0.902484
O1 O 0.552637 0.113218 0.977731
O2 O 0.378518 0.124753 0.964033
Cl1 Cl 1.608177 0.228640 0.642046
Cl2 Cl 1.682184 0.512466 0.590984
H1 H 0.834915 0.339260 1.005835
H2 H 0.778032 0.360280 0.719342
H3 H 1.029092 0.403536 0.943174
H4 H 0.970287 0.429869 0.656981
H5 H 0.674709 0.219615 0.938240
H6 H 0.673905 0.536557 0.844416
H7 H 0.314350 0.322026 0.934119
H8 H 0.505711 0.647220 0.831508
H9 H 0.323267 0.541434 0.875918
H10 H 0.383714 0.040903 0.988526
H11 H 1.129454 0.552607 0.720387
H12 H 1.169492 0.479958 0.818255
H13 H 1.191763 0.275702 0.720688
H14 H 1.169225 0.361796 0.621593
H15 H 1.378043 0.218523 0.680620
H16 H 1.293621 0.601458 0.640639
H17 H 1.490573 0.655948 0.601610
