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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/20/00/52/20005287.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_20005287
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                85.0195018862
_cell_angle_beta                 102.0459500094
_cell_angle_gamma                100.8674748368
_cell_formula_units_Z            2
_cell_length_a                   4.3652425403
_cell_length_b                   9.2874421292
_cell_length_c                   10.8262599547
_cell_volume                     421.039
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000019
_tcod_database_code              20005287
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 0.0729401181 0.4354900485 0.8646239281 O2 -0.5863560000 3
C0_0 C -0.0067609028 0.3227281594 0.9426030098 C3 0.6524823000 2
H2_0 H -0.1012232896 0.4406206069 0.7837781774 H 0.4267860000 0
O1_0 O -0.2555782669 0.2294559275 0.9192901090 O1 -0.5365640000 2
C1_0 C 0.2218337519 0.3144244045 1.0610979425 C3 -0.2514093000 2
C2_0 C 0.1793795488 0.2067500256 1.1509891125 C3 0.0750018000 2
H0_0 H 0.4359695370 0.3977468840 1.0779476458 H 0.1707640000 0
S0_0 S -0.1448074113 0.0652792908 1.1377461777 S2 0.0191544000 3
H1_0 H 0.3622791522 0.2086913922 1.2368657032 H 0.1169840000 0
C3_0 C -0.0504335368 -0.0416499443 1.2788829936 C3 0.4107048000 2
N0_0 N 0.1855896038 -0.0036376534 1.3750845902 N -0.6099530000 2
N1_0 N -0.2426150518 -0.1700108377 1.2820184361 N -0.6099530000 2
H3_0 H 0.2268327499 -0.0828401783 1.4470113934 H 0.4306200000 0
H4_0 H 0.3264622788 0.0983146636 1.3831536892 H 0.4306200000 0
H5_0 H -0.2169905856 -0.2401259443 1.3598987279 H 0.4306200000 0
H6_0 H -0.4289612258 -0.2024920996 1.2076089863 H 0.4306200000 0
O0_2 O -0.3614529528 0.4470728815 0.6638681570 O2 -0.9727980000 3
H0_2 H -0.3039895413 0.4130481045 0.5887481702 H 0.4863990000 0
H1_2 H -0.4406070162 0.5399670748 0.6373890123 H 0.4863990000 0
Cl0_1 Cl 0.2680710182 0.7157866780 0.5610792016 Cl -0.8682040000 0
