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#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004764.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_20004764
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_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 118.498
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.557
_cell_length_b                   14.157
_cell_length_c                   7.615
_cell_volume                     2042.378
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           96_E-914.215_____d_____1.26
_cod_original_cell_volume        2042.3782
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004764
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.14748 1.09933 0.16220
C2 C 0.08687 1.10283 0.18749
C3 C 0.07478 1.03057 0.29138
C4 C 0.12046 0.95457 0.37192
C5 C 0.18012 0.95187 0.34511
C6 C 0.19353 1.02295 0.24254
Cl7 Cl 0.16589 1.18889 0.03262
Cl8 Cl 0.02641 1.19725 0.09032
C9 C 0.10621 0.87743 0.48589
C10 C 0.13406 0.90540 0.70903
C11 C 0.21326 0.91985 0.81440
C12 C 0.24266 1.00965 0.84188
C13 C 0.31543 1.02353 0.93618
C14 C 0.36219 0.94627 1.00552
C15 C 0.33247 0.85563 0.98218
C16 C 0.25947 0.84368 0.88785
N17 N 0.43576 0.96392 1.10030
C18 C 0.49504 0.90537 1.14746
C19 C 0.48770 0.82154 1.04073
C20 C 0.54564 0.76300 1.08655
C21 C 0.61212 0.78753 1.23944
C22 C 0.62038 0.87124 1.34293
C23 C 0.56306 0.93180 1.29927
C24 C 0.57310 1.02164 1.40990
O25 O 0.53224 1.08523 1.37919
O26 O 0.63834 1.03188 1.56748
H27 H 0.02777 1.03281 0.31244
H28 H 0.21749 0.89279 0.40909
H29 H 0.24140 1.01826 0.22605
H30 H 0.13076 0.81041 0.47776
H31 H 0.04908 0.86280 0.41538
H32 H 0.12009 0.85012 0.78617
H33 H 0.10680 0.96972 0.71748
H34 H 0.20741 1.07128 0.78620
H35 H 0.33666 1.09581 0.95362
H36 H 0.36655 0.79329 1.04463
H37 H 0.23758 0.77202 0.87116
H38 H 0.44847 1.02879 1.15981
H39 H 0.43639 0.80241 0.91353
H40 H 0.53866 0.69761 1.00098
H41 H 0.65780 0.74150 1.27601
H42 H 0.67405 0.88844 1.46081
H43 H 0.63780 1.09132 1.62503
