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#$Date: 2023-12-19 12:18:18 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2101 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/59/20005963.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_20005963
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                107.5251
_cell_angle_beta                 92.5565
_cell_angle_gamma                102.7864
_cell_formula_units_Z            2
_cell_length_a                   5.4219
_cell_length_b                   7.1665
_cell_length_c                   11.8805
_cell_volume                     426.204
_cod_data_source_file            XXIV-1_Day_18_4.96_XXIV_2_903.cif
_cod_data_source_block           18_4.96_XXIV_2_903
_tcod_database_code              20005963
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 0.696412450 0.787584490 0.009195010
C2 C 0.668782680 0.659734930 -0.101136600
C3 C 0.470317610 0.823787260 0.068913930
C4 C 0.458578540 0.403769730 -0.318904370
S1 S 0.363501720 0.529027590 -0.182243030
O1 O 0.529156140 0.949336350 0.179788010
O2 O 0.254928790 0.743007280 0.019791440
N1 N 0.295006710 0.235392290 -0.384963920
N2 N 0.677012820 0.472025590 -0.357360000
H1 H 0.884424520 0.860497800 0.057326110
H2 H 0.830849880 0.621932640 -0.144162860
H3 H 0.372612740 0.964989880 0.213845620
H4 H 0.757975390 0.621948740 -0.330673680
H5 H 0.718253530 0.393210880 -0.437479930
H6 H 0.145706480 0.166753110 -0.351759210
H7 H 0.304200240 0.173600530 -0.472806910
O3 O 0.243540100 0.719471790 0.584898350
H8 H 0.123018350 0.798966000 0.612118760
H9 H 0.398831170 0.809662000 0.630645730
Cl1 Cl 0.821189650 0.942938220 0.670607780
