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#$Date: 2023-12-19 12:23:03 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2161 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/60/20006022.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_20006022
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                90.0
_cell_angle_beta                 33.814
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.6058
_cell_length_b                   23.718
_cell_length_c                   11.7413
_cell_volume                     868.752
_cod_data_source_file            XXIV-1_Day_85_9.70_XXIV_9_616.cif
_cod_data_source_block           85_9.70_XXIV_9_616
_tcod_database_code              20006022
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x,-y,1/2+z
3 1/2+x,1/2+y,+z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.400268390 1.273153880 0.866524490
C2 C 0.381172320 1.328375070 0.853356360
C3 C 0.171515370 1.233149240 0.882612260
C4 C 0.187288720 1.428953010 0.836852930
S1 S 0.090566460 1.356396510 0.850664400
O1 O 0.217869400 1.179678550 0.895940790
O2 O -0.035495670 1.248843040 0.882953380
N1 N 0.232536140 1.460767940 0.727240900
N2 N 0.216269430 1.451000030 0.929499010
H1 H 0.589293250 1.257234440 0.861827840
H2 H 0.557713220 1.358588790 0.833857710
H3 H 0.061050670 1.155888970 0.905344080
H4 H 0.054438710 1.431967890 1.057626850
H5 H 0.267836200 1.492915250 0.918468580
H6 H 0.265910970 1.443610300 0.635701140
H7 H 0.226467400 1.503365750 0.734599940
O3 O 0.236801430 0.427855220 0.224774230
H8 H 0.248976850 0.410990930 0.294498620
H9 H -0.019939190 0.411159400 0.295984960
Cl1 Cl 0.410767120 0.584216000 0.907646680
