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#$Date: 2023-12-19 12:18:48 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2107 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/59/20005969.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_20005969
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                 149.1645
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.0781
_cell_length_b                   9.5923
_cell_length_c                   12.9757
_cell_volume                     834.364
_cod_data_source_file            XXIV-1_Day_26_5.85_XXIV_9_4406.cif
_cod_data_source_block           26_5.85_XXIV_9_4406
_tcod_database_code              20005969
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 0.137821120 0.772645120 0.903441210
C2 C 0.139313890 0.908310550 0.882282930
C3 C 0.169662550 0.725323320 1.038070170
C4 C 0.195602260 1.184081340 0.944203620
S1 S 0.172576340 1.038907710 1.007377390
O1 O 0.167267130 0.587285660 1.045505590
O2 O 0.192709840 0.806766560 1.128712780
N1 N 0.134107310 1.305253040 0.928345700
N2 N 0.272785430 1.175619250 0.916856970
H1 H 0.110079300 0.696187950 0.819783870
H2 H 0.107781870 0.945889770 0.778145150
H3 H 0.187150550 0.563597030 1.134711960
H4 H 0.366734360 1.097680000 0.978779010
H5 H 0.269745410 1.259808210 0.867241330
H6 H 0.048035850 1.307890790 0.917741230
H7 H 0.161124460 1.395129160 0.913456940
O3 O 0.398047480 1.208271530 0.393694130
H8 H 0.479460670 1.172424810 0.519235510
H9 H 0.368994580 1.301350770 0.391908340
Cl1 Cl 0.185429660 0.500846020 0.762020770
