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#$Date: 2023-12-18 14:27:55 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2008 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/55/20005550.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_20005550
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_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 67.8016
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.679
_cell_length_b                   17.1042
_cell_length_c                   9.4039
_cell_volume                     1888.213
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005550
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X,-Y+1/2,Z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.378556 0.290447 0.470107
C2 C 0.419333 0.360193 0.391046
C3 C 0.262281 0.273399 0.516838
C4 C 0.344808 0.412105 0.363581
C5 C 0.189348 0.325175 0.486777
C6 C 0.229062 0.395897 0.410693
C7 C 0.545393 0.244015 0.527771
C8 C 0.613847 0.178527 0.530898
C9 C 0.577775 0.317790 0.564125
C10 C 0.712187 0.189751 0.563136
C11 C 0.674717 0.326632 0.596337
C12 C 0.743962 0.262860 0.594610
C13 C 0.582803 0.099383 0.501577
C14 C 0.145697 0.448590 0.378726
C15 C 0.111835 0.415814 0.249866
C16 C 0.014303 0.459022 0.232520
C17 C 0.028466 0.535353 0.176531
C18 C -0.093409 0.425068 0.277517
C19 C -0.062008 0.576734 0.164207
C20 C -0.184319 0.465928 0.265695
C21 C -0.169305 0.541890 0.208933
N1 N 0.449128 0.233893 0.496117
O1 O 0.495441 0.080463 0.484148
O2 O 0.660171 0.044657 0.497713
Cl1 Cl -0.038662 0.671451 0.092099
Cl2 Cl -0.284763 0.591256 0.194997
H1 H 0.509937 0.373081 0.347523
H2 H 0.230072 0.219082 0.578220
H3 H 0.378151 0.466280 0.301998
H4 H 0.099001 0.311061 0.524994
H5 H 0.426840 0.176913 0.493080
H6 H 0.523934 0.368017 0.570413
H7 H 0.763136 0.138784 0.563471
H8 H 0.696362 0.384556 0.624747
H9 H 0.820379 0.270396 0.619279
H10 H 0.628762 -0.004340 0.480023
H11 H 0.068241 0.453731 0.483359
H12 H 0.180129 0.507963 0.349456
H13 H 0.186917 0.416618 0.141727
H14 H 0.088257 0.354057 0.274503
H15 H 0.111463 0.563558 0.140253
H16 H -0.106290 0.365633 0.322164
H17 H -0.268166 0.439414 0.300251
