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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/20/00/46/20004687.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_20004687
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                 59.37
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.312
_cell_length_b                   17.267
_cell_length_c                   7.5820003
_cell_volume                     1950.232
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           19_E-930.244_____d_____1.32
_cod_original_cell_volume        1950.2323
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004687
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 1.06525 0.61109 1.89487
C2 C 1.03942 0.66431 1.79344
C3 C 1.10098 0.68533 1.59231
C4 C 1.18756 0.65565 1.48664
C5 C 1.21230 0.60322 1.58922
C6 C 1.15230 0.58118 1.78947
Cl7 Cl 0.99022 0.58194 2.14951
Cl8 Cl 0.93048 0.70440 1.91692
C9 C 1.25280 0.67909 1.26708
C10 C 1.23947 0.62925 1.11312
C11 C 1.25695 0.54434 1.12918
C12 C 1.18690 0.49288 1.24209
C13 C 1.20239 0.41491 1.26003
C14 C 1.29043 0.38540 1.16554
C15 C 1.36115 0.43705 1.04715
C16 C 1.34383 0.51476 1.03110
N17 N 1.30282 0.30573 1.18833
C18 C 1.37849 0.26174 1.15363
C19 C 1.45091 0.29743 1.15564
C20 C 1.52606 0.25479 1.12050
C21 C 1.52993 0.17549 1.08378
C22 C 1.45794 0.13923 1.08607
C23 C 1.38122 0.18064 1.12214
C24 C 1.30440 0.14066 1.12661
O25 O 1.23121 0.16511 1.17498
O26 O 1.32078 0.06568 1.06743
H27 H 1.08138 0.72662 1.51165
H28 H 1.28031 0.57832 1.50818
H29 H 1.17448 0.53934 1.86393
H30 H 1.32267 0.67356 1.23199
H31 H 1.24404 0.74095 1.24527
H32 H 1.28478 0.64987 0.95533
H33 H 1.17102 0.63793 1.14126
H34 H 1.11744 0.51455 1.32054
H35 H 1.14506 0.37610 1.35236
H36 H 1.43086 0.41612 0.95959
H37 H 1.40034 0.55397 0.93785
H38 H 1.24928 0.27338 1.21907
H39 H 1.44803 0.35940 1.19292
H40 H 1.58206 0.28397 1.12272
H41 H 1.58907 0.14180 1.05576
H42 H 1.46339 0.07628 1.05900
H43 H 1.26714 0.04707 1.07648
