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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/20/00/47/20004716.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_20004716
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                 95.519
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.62
_cell_length_b                   7.333
_cell_length_c                   21.858
_cell_volume                     2013.416
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           48_E-921.258_____d_____1.27
_cod_original_cell_volume        2013.4163
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004716
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 0.43342 1.72789 0.66196
C2 C 0.42318 1.91669 0.67193
C3 C 0.47840 2.03838 0.63783
C4 C 0.54378 1.98069 0.59405
C5 C 0.55284 1.79338 0.58452
C6 C 0.49889 1.66908 0.61790
Cl7 Cl 0.36582 1.56674 0.70385
Cl8 Cl 0.34199 2.00087 0.72692
C9 C 0.60367 2.11642 0.55807
C10 C 0.71066 2.17415 0.59456
C11 C 0.78414 2.01226 0.60678
C12 C 0.79133 1.92069 0.66276
C13 C 0.85747 1.76997 0.67409
C14 C 0.92152 1.70657 0.62923
C15 C 0.91329 1.79786 0.57235
C16 C 0.84601 1.94771 0.56205
N17 N 0.98697 1.55208 0.64275
C18 C 1.07433 1.47767 0.61495
C19 C 1.13618 1.58823 0.57983
C20 C 1.22211 1.51637 0.55194
C21 C 1.24811 1.33257 0.55896
C22 C 1.18913 1.22283 0.59469
C23 C 1.10256 1.29173 0.62358
C24 C 1.04120 1.17272 0.66222
O25 O 0.97246 1.21195 0.69431
O26 O 1.06829 0.99454 0.66037
H27 H 0.47120 2.18591 0.64540
H28 H 0.60493 1.74406 0.55046
H29 H 0.50891 1.52273 0.60916
H30 H 0.55390 2.23797 0.54718
H31 H 0.61967 2.05909 0.51325
H32 H 0.69428 2.24024 0.63794
H33 H 0.75015 2.27923 0.56863
H34 H 0.74250 1.96753 0.69878
H35 H 0.86083 1.70097 0.71907
H36 H 0.95690 1.74789 0.53444
H37 H 0.84080 2.01634 0.51709
H38 H 0.96043 1.47165 0.67509
H39 H 1.12032 1.73566 0.57572
H40 H 1.26951 1.60559 0.52464
H41 H 1.31565 1.27561 0.53698
H42 H 1.21341 1.07893 0.59963
H43 H 1.02370 0.93390 0.68660
