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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/20/00/55/20005507.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_20005507
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                 82.2065
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.7062
_cell_length_b                   12.9187
_cell_length_c                   14.9168
_cell_volume                     1853.163
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005507
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 0.525857 0.449573 0.202407
C2 C 0.581769 0.483118 0.279208
C3 C 0.381283 0.451884 0.204984
C4 C 0.496402 0.517741 0.355136
C5 C 0.297203 0.486532 0.281981
C6 C 0.351906 0.520276 0.358645
C7 C 0.597883 0.367997 0.050088
C8 C 0.698380 0.375123 -0.028597
C9 C 0.482112 0.303423 0.045785
C10 C 0.675954 0.322805 -0.107722
C11 C 0.463603 0.252364 -0.033092
C12 C 0.559563 0.262311 -0.111198
C13 C 0.824702 0.437462 -0.028716
C14 C 0.261130 0.553131 0.443680
C15 C 0.138995 0.622544 0.429868
C16 C 0.057445 0.663655 0.515748
C17 C 0.085991 0.634179 0.601114
C18 C -0.047995 0.736379 0.511012
C19 C 0.010751 0.674973 0.679377
C20 C -0.123092 0.777459 0.588308
C21 C -0.094218 0.747068 0.673368
N1 N 0.620444 0.416486 0.128886
O1 O 0.865294 0.477257 0.037290
O2 O 0.900386 0.446583 -0.110866
Cl1 Cl 0.051686 0.634226 0.783650
Cl2 Cl -0.189820 0.800301 0.769223
H1 H 0.694036 0.481333 0.278595
H2 H 0.333669 0.430637 0.145868
H3 H 0.543149 0.543578 0.413673
H4 H 0.185139 0.487253 0.281258
H5 H 0.717177 0.448206 0.125146
H6 H 0.409421 0.290219 0.106587
H7 H 0.753689 0.330540 -0.166945
H8 H 0.373316 0.202505 -0.033252
H9 H 0.544285 0.222167 -0.173043
H10 H 0.981291 0.486832 -0.101142
H11 H 0.221229 0.483700 0.481573
H12 H 0.326397 0.593167 0.487519
H13 H 0.177472 0.688608 0.387050
H14 H 0.067396 0.581209 0.391136
H15 H 0.167079 0.578360 0.609165
H16 H -0.071461 0.761196 0.444958
H17 H -0.204845 0.833936 0.583977
