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#$Date: 2023-12-18 11:41:38 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2004 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/52/20005280.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_20005280
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'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.2986252626
_cell_angle_beta                 81.8486715234
_cell_angle_gamma                100.9927646097
_cell_formula_units_Z            2
_cell_length_a                   5.0262517976
_cell_length_b                   7.4468011736
_cell_length_c                   12.1171664196
_cell_volume                     430.997
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000012
_tcod_database_code              20005280
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
_atom_site_fftype
_atom_site_charge
_atom_site_hybridization
O0_0 O 0.2754165822 0.5692334229 0.8611540872 O2 -0.5863560000 3
C0_0 C 0.4315624290 0.6788726449 0.9376986577 C3 0.6524823000 2
H2_0 H 0.3688453226 0.5560478551 0.7779083749 H 0.4267860000 0
O1_0 O 0.6643266795 0.7645328194 0.9139755257 O1 -0.5365640000 2
C1_0 C 0.3090225858 0.6929715720 1.0553352877 C3 -0.2514093000 2
C2_0 C 0.4323958218 0.8039241147 1.1445939337 C3 0.0750018000 2
H0_0 H 0.1102290308 0.6103684738 1.0723420436 H 0.1707640000 0
S0_0 S 0.7498469960 0.9410159189 1.1315630767 S2 0.0191544000 3
H1_0 H 0.3255634766 0.8045367756 1.2296315702 H 0.1169840000 0
C3_0 C 0.7943847317 1.0554858853 1.2741157134 C3 0.4107048000 2
N0_0 N 1.0278734662 1.1731189464 1.2853632247 N -0.6099530000 2
N1_0 N 0.6211493012 1.0322538927 1.3643573373 N -0.6099530000 2
H3_0 H 1.0747911477 1.2417496624 1.3651872193 H 0.4306200000 0
H4_0 H 1.1559515927 1.2046747971 1.2147898934 H 0.4306200000 0
H5_0 H 0.6799791756 1.1080512449 1.4422875791 H 0.4306200000 0
H6_0 H 0.4477348559 0.9343014957 1.3635797944 H 0.4306200000 0
O0_2 O 0.4618634702 0.5231943176 0.6505777365 O2 -0.9727980000 3
H0_2 H 0.2978530220 0.4498135517 0.6153378852 H 0.4863990000 0
H1_2 H 0.6049507925 0.4422058266 0.6258395743 H 0.4863990000 0
Cl0_1 Cl -0.0914906005 0.2728880537 0.5804077395 Cl -0.8682040000 0
