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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/20/00/47/20004727.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_20004727
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 97.631
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   25.197
_cell_length_b                   6.541
_cell_length_c                   24.928
_cell_volume                     4072.088
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           59_E-919.174_____d_____1.26
_cod_original_cell_volume        4072.0876
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20004727
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+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 0.88020 1.48840 0.47767
C2 C 0.90662 1.30056 0.48934
C3 C 0.88572 1.16159 0.52324
C4 C 0.83973 1.20149 0.54657
C5 C 0.81394 1.38796 0.53460
C6 C 0.83373 1.52890 0.50074
Cl7 Cl 0.90465 1.67110 0.43501
Cl8 Cl 0.96570 1.23951 0.46194
C9 C 0.81842 1.04871 0.58408
C10 C 0.83990 1.09463 0.64447
C11 C 0.90036 1.07949 0.65464
C12 C 0.92595 0.89143 0.66287
C13 C 0.98156 0.87529 0.67120
C14 C 1.01410 1.05071 0.67240
C15 C 0.98821 1.24060 0.66343
C16 C 0.93251 1.25259 0.65510
N17 N 1.07045 1.02638 0.68040
C18 C 1.11330 1.16541 0.69407
C19 C 1.10543 1.34678 0.72208
C20 C 1.14724 1.48558 0.73549
C21 C 1.19782 1.44492 0.72135
C22 C 1.20641 1.26411 0.69475
C23 C 1.16513 1.12107 0.68100
C24 C 1.17523 0.92741 0.65310
O25 O 1.14664 0.78123 0.64350
O26 O 1.22416 0.91747 0.63658
H27 H 0.90632 1.01532 0.53291
H28 H 0.77740 1.42312 0.55258
H29 H 0.81222 1.67407 0.49240
H30 H 0.82938 0.89149 0.57400
H31 H 0.77426 1.05172 0.57827
H32 H 0.82202 0.98682 0.67102
H33 H 0.82635 1.24744 0.65542
H34 H 0.90153 0.75184 0.66245
H35 H 1.00038 0.72349 0.67762
H36 H 1.01161 1.38143 0.66072
H37 H 0.91332 1.40294 0.64775
H38 H 1.08221 0.88842 0.66901
H39 H 1.06646 1.37868 0.73578
H40 H 1.14016 1.62682 0.75744
H41 H 1.23078 1.55415 0.73177
H42 H 1.24718 1.23708 0.68496
H43 H 1.22543 0.78818 0.61931
