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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/20/00/46/20004673.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_20004673
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                 83.359
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.082
_cell_length_b                   17.654
_cell_length_c                   7.4809995
_cell_volume                     1978.508
_cod_data_source_file            XXIII-1_Hofmann.cif
_cod_data_source_block           5_E-942.584_____d_____1.30
_cod_original_sg_symbol_H-M      'P 21/c'
_tcod_database_code              20004673
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 0.81253 1.57643 0.98775
C2 C 0.86212 1.60147 1.12498
C3 C 0.91037 1.54905 1.21359
C4 C 0.91155 1.47240 1.17190
C5 C 0.86240 1.44846 1.03530
C6 C 0.81362 1.49943 0.94500
Cl7 Cl 0.74975 1.64003 0.87090
Cl8 Cl 0.86374 1.69791 1.18639
C9 C 0.96405 1.41658 1.27192
C10 C 0.90936 1.39013 1.45067
C11 C 0.82475 1.34954 1.41482
C12 C 0.74300 1.38684 1.42874
C13 C 0.66506 1.35029 1.39337
C14 C 0.66604 1.27316 1.34514
C15 C 0.74892 1.23569 1.32897
C16 C 0.82604 1.27368 1.36408
N17 N 0.58520 1.23861 1.30937
C18 C 0.55883 1.16193 1.29522
C19 C 0.60246 1.10427 1.38030
C20 C 0.57741 1.02848 1.36663
C21 C 0.50788 1.00900 1.26827
C22 C 0.46291 1.06561 1.18701
C23 C 0.48637 1.14242 1.19934
C24 C 0.43680 1.20225 1.11328
O25 O 0.44232 1.26998 1.12399
O26 O 0.37683 1.17511 1.00835
H27 H 0.94905 1.56798 1.32120
H28 H 0.86160 1.38788 1.00077
H29 H 0.77539 1.47800 0.83909
H30 H 1.02730 1.44258 1.30121
H31 H 0.98360 1.36688 1.18721
H32 H 0.89385 1.43936 1.53939
H33 H 0.95060 1.35240 1.52476
H34 H 0.74010 1.44708 1.46682
H35 H 0.60156 1.38188 1.40574
H36 H 0.75449 1.17663 1.28182
H37 H 0.89007 1.24312 1.34992
H38 H 0.54065 1.27582 1.27194
H39 H 0.65506 1.11834 1.46541
H40 H 0.61253 0.98422 1.43449
H41 H 0.48811 0.94936 1.25712
H42 H 0.40761 1.04770 1.11262
H43 H 0.35011 1.21855 0.96163
