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#$Date: 2023-12-19 12:45:39 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2427 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/62/20006286.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_20006286
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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.4970
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.33200
_cell_length_b                   10.96960
_cell_length_c                   10.99510
_cell_volume                     883.486
_cod_data_source_file            XXIV-1_Tkatchenko_7_2106.cif
_cod_data_source_block           7_2106
_cod_original_sg_symbol_H-M      'P 21'
_tcod_database_code              20006286
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S5 S 0.12555 0.07760 0.23279
S25 S 0.36041 0.42495 0.72715
Cl20 Cl 0.13624 0.58833 0.05040
Cl40 Cl 0.60209 0.42327 0.43375
O8 O 0.13036 0.41762 0.44267
O9 O 0.13556 0.31511 0.26404
N6 N 0.07253 -0.12693 0.11255
N7 N 0.18649 -0.15670 0.31200
C1 C 0.12475 0.31553 0.37694
C2 C 0.10003 0.20365 0.44578
C3 C 0.09651 0.09435 0.38913
C4 C 0.12622 -0.08576 0.22146
O28 O 0.33266 0.08773 0.94087
O29 O 0.29708 0.19164 0.76227
N26 N 0.42418 0.63011 0.61081
N27 N 0.33655 0.65853 0.81014
C21 C 0.34135 0.18828 0.87233
C22 C 0.40921 0.29580 0.93839
C23 C 0.42117 0.40467 0.88222
C24 C 0.37875 0.58775 0.71843
O10 O 0.27302 0.58817 0.31021
O30 O 0.78519 0.40398 0.19321
H11 H 0.17314 0.48684 0.38793
H12 H 0.08665 0.20812 0.54397
H13 H 0.07148 0.01161 0.44060
H14 H 0.00724 -0.06797 0.05167
H15 H 0.08558 -0.21831 0.08983
H16 H 0.20499 -0.24963 0.30177
H17 H 0.25245 -0.12019 0.38828
H31 H 0.27743 0.01926 0.88879
H32 H 0.44793 0.28773 1.03471
H33 H 0.47449 0.48425 0.93117
H34 H 0.47959 0.57115 0.54969
H35 H 0.42396 0.72280 0.59262
H36 H 0.31910 0.75183 0.79996
H37 H 0.27548 0.62284 0.88574
H18 H 0.24137 0.57190 0.22180
H19 H 0.40084 0.56192 0.32362
H38 H 0.74714 0.42755 0.27614
H39 H 0.91780 0.38821 0.20228
