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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/20/00/46/20004686.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_20004686
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                 163.482
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   47.843
_cell_length_b                   5.381
_cell_length_c                   27.583
_cell_volume                     2018.948
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           18_E-930.477_____d_____1.27
_cod_original_cell_volume        2018.9482
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004686
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 0.56767 1.17514 0.53749
C2 C 0.63384 1.33755 0.62424
C3 C 0.73447 1.29726 0.79625
C4 C 0.77258 1.10187 0.88660
C5 C 0.70618 0.94203 0.79889
C6 C 0.60558 0.97800 0.62761
Cl7 Cl 0.43933 1.21683 0.31966
Cl8 Cl 0.59124 1.59083 0.51863
C9 C 0.88251 1.06418 1.07421
C10 C 0.92604 1.22760 1.18806
C11 C 0.88214 1.15911 1.16371
C12 C 0.80497 1.29448 1.05533
C13 C 0.76314 1.23063 1.03014
C14 C 0.79912 1.02766 1.11687
C15 C 0.87639 0.88898 1.22491
C16 C 0.91658 0.95588 1.24715
N17 N 0.75376 0.96902 1.08624
C18 C 0.78255 0.81786 1.17377
C19 C 0.88227 0.76623 1.34803
C20 C 0.91154 0.61654 1.43550
C21 C 0.84156 0.51671 1.35036
C22 C 0.74299 0.57096 1.17916
C23 C 0.71144 0.72222 1.08809
C24 C 0.60577 0.78056 0.90551
O25 O 0.56737 0.92249 0.81384
O26 O 0.54530 0.65326 0.83490
H27 H 0.78669 1.42335 0.86520
H28 H 0.73454 0.78697 0.86800
H29 H 0.55598 0.84845 0.56388
H30 H 0.91915 1.10935 1.10058
H31 H 0.89976 0.86718 1.10983
H32 H 0.91333 1.42546 1.15872
H33 H 1.00664 1.20548 1.32330
H34 H 0.77555 1.45466 0.98628
H35 H 0.70198 1.34256 0.94299
H36 H 0.90364 0.72026 1.28836
H37 H 0.97677 0.84386 1.33198
H38 H 0.68424 1.02982 0.97277
H39 H 0.93947 0.85147 1.42028
H40 H 0.99012 0.57861 1.57210
H41 H 0.86441 0.39856 1.41890
H42 H 0.69033 0.49075 1.11757
H43 H 0.48062 0.70653 0.71931
