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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/20/00/55/20005537.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_20005537
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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 71.8225
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.9144
_cell_length_b                   10.213
_cell_length_c                   14.6671
_cell_volume                     1837.971
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P21/c '
_tcod_database_code              20005537
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 X,Y,Z
2 -X+1/2,Y+1/2,-Z+1/2
3 -X,-Y,-Z
4 X+1/2,-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 0.313219 0.399753 0.155209
C2 C 0.387869 0.501077 0.122497
C3 C 0.349891 0.280065 0.179831
C4 C 0.496869 0.483387 0.115313
C5 C 0.458397 0.264302 0.173896
C6 C 0.534031 0.365218 0.140937
C7 C 0.113585 0.405345 0.235166
C8 C 0.007513 0.423634 0.227147
C9 C 0.121835 0.375283 0.326374
C10 C -0.084179 0.408852 0.308653
C11 C 0.029881 0.361114 0.404921
C12 C -0.074472 0.376639 0.396970
C13 C -0.006562 0.464282 0.136093
C14 C 0.651017 0.346045 0.135971
C15 C 0.710762 0.240524 0.064498
C16 C 0.818558 0.200353 0.074636
C17 C 0.914988 0.214477 -0.000687
C18 C 0.824169 0.149728 0.161532
C19 C 1.014770 0.178231 0.009346
C20 C 0.923055 0.113315 0.172267
C21 C 1.019125 0.127464 0.096283
N1 N 0.204415 0.416270 0.156424
O1 O 0.066064 0.479684 0.060028
O2 O -0.111060 0.486733 0.141335
Cl1 Cl 1.132005 0.198084 -0.087739
Cl2 Cl 1.141785 0.081305 0.112212
H1 H 0.359506 0.594167 0.103122
H2 H 0.292189 0.199964 0.203584
H3 H 0.554332 0.563464 0.089706
H4 H 0.485356 0.170968 0.194679
H5 H 0.190249 0.451996 0.096640
H6 H 0.202232 0.364249 0.334324
H7 H -0.164099 0.423900 0.300570
H8 H 0.039580 0.338059 0.474229
H9 H -0.146383 0.364900 0.459092
H10 H -0.108530 0.512316 0.077073
H11 H 0.695580 0.438989 0.118159
H12 H 0.654088 0.319535 0.207808
H13 H 0.657761 0.153775 0.074530
H14 H 0.721106 0.274057 -0.008942
H15 H 0.913639 0.254290 -0.069106
H16 H 0.749819 0.136820 0.221468
H17 H 0.927400 0.073256 0.239604
