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#$Date: 2023-12-19 12:26:19 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2203 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/60/20006064.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_20006064
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           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 51.0034
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.42901
_cell_length_b                   24.8999
_cell_length_c                   8.20358
_cell_volume                     861.877
_cod_data_source_file            XXIV-1_Facelli_Crystal_041_041.cif
_cod_data_source_block           Crystal_041_041
_tcod_database_code              20006064
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z+1/2
x+1/2,y+1/2,z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C C1 0.401004 0.00489515 0.175104
C C2 0.271442 0.047413 0.125964
H H1 0.104052 0.0374062 0.0997213
C C3 0.35139 0.0990957 0.116076
H H2 0.246506 0.130174 0.0835923
O O1 0.606584 0.0168051 0.194379
H H3 0.797358 -0.0364819 0.159159
O O2 0.305983 -0.0447276 0.200807
S S1 0.611474 0.120017 0.160747
C C4 0.605126 0.190348 0.13795
N N1 0.533265 0.21494 0.0301678
H H4 0.471639 0.255064 0.0515109
N N2 0.691839 0.217557 0.234077
H H5 0.702576 0.198972 0.342108
H H6 0.768786 0.2566 0.196488
H H7 0.535593 0.195198 -0.0813913
O O3 -0.0424675 -0.0656358 0.114787
H H8 0.149134 -0.0537756 0.166884
H H9 -0.137347 -0.100507 0.125232
Cl Cl1 0.657256 0.176259 0.618342
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
