#------------------------------------------------------------------------------
#$Date: 2023-12-19 12:47:36 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2438 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/62/20006297.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_20006297
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                99.0108
_cell_angle_beta                 99.0098
_cell_angle_gamma                102.9715
_cell_formula_units_Z            2
_cell_length_a                   5.3261
_cell_length_b                   7.2047
_cell_length_c                   11.8799
_cell_volume                     429.955
_cod_data_source_file            XXIV-2_Day_62_9.94_XXIV_2_1278.cif
_cod_data_source_block           62_9.94_XXIV_2_1278
_tcod_database_code              20006297
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 0.271133280 0.710890220 0.932414930
C2 C 0.312976910 0.749400970 0.829728420
C3 C 0.494263810 0.744367020 1.030892870
C4 C 0.553967180 0.791517560 0.650560670
S1 S 0.635026150 0.837946620 0.803700430
O1 O 0.420257390 0.688979520 1.124907080
O2 O 0.719220030 0.816157070 1.024168480
N1 N 0.718408020 0.897130010 0.598028190
N2 N 0.339887350 0.659722430 0.588236140
H1 H 0.072682380 0.661680440 0.945986240
H2 H 0.152465210 0.737911350 0.758762300
H3 H 0.574766510 0.716538680 1.186326380
H4 H 0.266161340 0.541971120 0.620600290
H5 H 0.307473610 0.637540020 0.500276530
H6 H 0.873312110 1.006032100 0.642980590
H7 H 0.716705160 0.854738880 0.512522160
O3 O 0.221676580 0.574278640 0.356457400
H8 H 0.091580760 0.638451730 0.327935360
H9 H 0.367767020 0.632058550 0.323867860
Cl1 Cl 0.773801210 0.757638640 0.332399310
