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#$Date: 2023-12-19 12:26:06 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2200 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/60/20006061.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_20006061
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            'C4 H9 Cl N2 O3 S'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                39.4525
_cell_angle_beta                 20.9988
_cell_angle_gamma                49.0143
_cell_formula_units_Z            2
_cell_length_a                   15.2592
_cell_length_b                   8.15375
_cell_length_c                   17.4299
_cell_volume                     473.267
_cod_data_source_file            XXIV-1_Facelli_Crystal_037_037.cif
_cod_data_source_block           Crystal_037_037
_tcod_database_code              20006061
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C C1 0.264479 0.227954 0.212728
C C2 0.385433 0.0754784 0.219024
H H1 0.523085 -0.0182985 0.116432
C C3 0.331208 0.0526039 0.347134
H H2 0.421603 -0.0612463 0.351936
O O1 0.348496 0.249428 0.0637282
H H3 0.258334 0.357856 0.0670888
O O2 0.0988555 0.329149 0.335079
S S1 0.124531 0.206257 0.505918
C C4 0.175924 0.116156 0.592925
N N1 0.221954 0.309046 0.536974
H H4 0.249761 0.272478 0.585751
N N2 0.162422 -0.136163 0.711349
H H5 0.200654 -0.194431 0.755136
H H6 0.0899697 -0.284411 0.783902
H H7 0.234694 0.500513 0.440666
O O3 0.307969 1.20657 -0.345504
H H8 0.249742 1.00792 -0.221274
H H9 0.177233 1.2754 -0.237808
Cl Cl1 0.135314 0.580586 0.00393155
loop_
_atom_type_description
_atom_type_number_in_cell
_atom_type_symbol
carbon 8 C
chlorine 2 Cl
hydrogen 18 H
oxygen 6 O
nitrogen 4 N
sulphur 2 S
