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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/20/00/54/20005493.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_20005493
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                89.9565
_cell_angle_beta                 102.1283
_cell_angle_gamma                58.9474
_cell_formula_units_Z            2
_cell_length_a                   12.0544
_cell_length_b                   12.3297
_cell_length_c                   7.5236
_cell_volume                     928.598
_cod_data_source_file            XXIII-1Adjiman_Pantelides.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      ' P-1 '
_tcod_database_code              20005493
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 0.799724 0.219006 0.179245
C2 C 0.801232 0.108472 0.227384
C3 C 0.684935 0.318915 0.060034
C4 C 0.692654 0.097500 0.151791
C5 C 0.576529 0.307119 -0.012860
C6 C 0.578602 0.195994 0.030339
C7 C 1.038535 0.153199 0.301305
C8 C 1.127180 0.191033 0.391462
C9 C 1.095634 0.028441 0.253162
C10 C 1.265453 0.102757 0.436566
C11 C 1.232322 -0.055585 0.298160
C12 C 1.319117 -0.020062 0.392290
C13 C 1.075931 0.320789 0.439357
C14 C 0.460618 0.183522 -0.045414
C15 C 0.381213 0.197923 0.097456
C16 C 0.305583 0.332050 0.142183
C17 C 0.352204 0.369140 0.300914
C18 C 0.185994 0.423756 0.020996
C19 C 0.281862 0.494391 0.338765
C20 C 0.115320 0.548838 0.057143
C21 C 0.162798 0.584982 0.216423
N1 N 0.903174 0.238877 0.256152
O1 O 0.959761 0.409868 0.394618
O2 O 1.170697 0.338041 0.540239
Cl1 Cl 0.345176 0.534421 0.539874
Cl2 Cl 0.071812 0.742343 0.258328
H1 H 0.886426 0.032212 0.327075
H2 H 0.682229 0.405889 0.023881
H3 H 0.696059 0.010272 0.189891
H4 H 0.487801 0.386157 -0.105182
H5 H 0.876665 0.329981 0.276406
H6 H 1.031031 -0.000708 0.175112
H7 H 1.330372 0.134032 0.506939
H8 H 1.272305 -0.150798 0.257330
H9 H 1.426445 -0.086963 0.428071
H10 H 1.124105 0.426942 0.559875
H11 H 0.394074 0.255281 -0.165767
H12 H 0.494223 0.089753 -0.093010
H13 H 0.310020 0.168298 0.044808
H14 H 0.449906 0.132478 0.222703
H15 H 0.445688 0.300126 0.397110
H16 H 0.147454 0.396469 -0.103637
H17 H 0.022182 0.620135 -0.036861
