#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:30:15 +0200 (Mon, 18 Dec 2023) $
#$Revision: 1992 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/47/20004706.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_20004706
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                 66.352
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.651
_cell_length_b                   10.551
_cell_length_c                   17.999
_cell_volume                     2026.812
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           38_E-923.821_____d_____1.27
_cod_original_cell_volume        2026.8119
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004706
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 0.93685 1.28498 1.06911
C2 C 0.82702 1.34924 1.07594
C3 C 0.72734 1.35775 1.15143
C4 C 0.73181 1.30493 1.22086
C5 C 0.84133 1.24198 1.21324
C6 C 0.94198 1.23189 1.13876
Cl7 Cl 1.06622 1.27054 0.97508
Cl8 Cl 0.81380 1.41849 0.99049
C9 C 0.62132 1.31473 1.30207
C10 C 0.52346 1.20804 1.31240
C11 C 0.57974 1.07800 1.31014
C12 C 0.62442 1.00574 1.23957
C13 C 0.67807 0.88686 1.23658
C14 C 0.68685 0.83414 1.30599
C15 C 0.64302 0.90789 1.37710
C16 C 0.59040 1.02691 1.37837
N17 N 0.74288 0.71330 1.29981
C18 C 0.74351 0.62390 1.35849
C19 C 0.64707 0.62316 1.43658
C20 C 0.64695 0.53601 1.49505
C21 C 0.74308 0.44746 1.47633
C22 C 0.83738 0.44533 1.39885
C23 C 0.83952 0.53150 1.33863
C24 C 0.94037 0.52680 1.25580
O25 O 0.95033 0.58436 1.19590
O26 O 1.03359 0.44470 1.24813
H27 H 0.64110 1.40735 1.15735
H28 H 0.84683 1.19829 1.26725
H29 H 1.02611 1.18074 1.13547
H30 H 0.57632 1.40832 1.30794
H31 H 0.65269 1.30971 1.35220
H32 H 0.48717 1.21715 1.26475
H33 H 0.44145 1.22094 1.37025
H34 H 0.61840 1.04427 1.18443
H35 H 0.71251 0.83257 1.17942
H36 H 0.65401 0.87452 1.43182
H37 H 0.55719 1.08283 1.43470
H38 H 0.80212 0.69191 1.24306
H39 H 0.56704 0.68845 1.45197
H40 H 0.57037 0.53713 1.55587
H41 H 0.74328 0.37883 1.52229
H42 H 0.91056 0.37263 1.38643
H43 H 1.09147 0.45081 1.19305
