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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/20/00/55/20005502.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_20005502
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           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.0563
_cell_angle_beta                 104.6061
_cell_angle_gamma                75.3191
_cell_formula_units_Z            2
_cell_length_a                   12.8243
_cell_length_b                   7.8393
_cell_length_c                   9.9268
_cell_volume                     929.524
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005502
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.305799 0.658466 0.535562
C2 C 0.334903 0.687170 0.415446
C3 C 0.216026 0.777766 0.578553
C4 C 0.276839 0.830916 0.341782
C5 C 0.159398 0.922090 0.504165
C6 C 0.189398 0.953546 0.386345
C7 C 0.371667 0.463019 0.731688
C8 C 0.405607 0.282429 0.760324
C9 C 0.349097 0.592210 0.842564
C10 C 0.411119 0.239100 0.894199
C11 C 0.355564 0.545040 0.973249
C12 C 0.385474 0.367638 1.000285
C13 C 0.436564 0.140751 0.652637
C14 C 0.125928 1.109294 0.306837
C15 C 0.165188 1.282070 0.361654
C16 C 0.085651 1.437073 0.293605
C17 C 0.113013 1.521459 0.198422
C18 C -0.020432 1.495248 0.319919
C19 C 0.037606 1.660941 0.131753
C20 C -0.096057 1.634202 0.254492
C21 C -0.067620 1.718090 0.159746
N1 N 0.367812 0.508316 0.601957
O1 O 0.443256 0.160248 0.535556
O2 O 0.460253 -0.023093 0.693566
Cl1 Cl 0.077435 1.760170 0.014091
Cl2 Cl -0.164194 1.892075 0.079507
H1 H 0.404007 0.594241 0.380432
H2 H 0.187305 0.754492 0.666545
H3 H 0.300451 0.849540 0.247968
H4 H 0.088926 1.012543 0.538428
H5 H 0.400093 0.404207 0.538114
H6 H 0.329950 0.731190 0.825625
H7 H 0.436710 0.100291 0.913073
H8 H 0.338200 0.649024 1.056349
H9 H 0.390136 0.331421 1.103166
H10 H 0.480406 -0.102685 0.614479
H11 H 0.129823 1.077685 0.196072
H12 H 0.038111 1.133053 0.309193
H13 H 0.173342 1.303684 0.475737
H14 H 0.247986 1.268623 0.343399
H15 H 0.194617 1.479217 0.174749
H16 H -0.043779 1.431612 0.394296
H17 H -0.178179 1.680026 0.275920
