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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/20/00/53/20005307.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_20005307
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                86.2061982289
_cell_angle_beta                 75.2513647463
_cell_angle_gamma                79.4897229629
_cell_formula_units_Z            2
_cell_length_a                   6.4391934753
_cell_length_b                   7.5727365607
_cell_length_c                   9.8042509469
_cell_volume                     454.472
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000039
_tcod_database_code              20005307
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 0.9440895593 0.3064378024 0.3749944406 O2 -0.5863560000 3
C0_0 C 0.9405174700 0.2873326431 0.5108735684 C3 0.6524823000 2
H2_0 H 0.7927359827 0.3686946942 0.3605314785 H 0.4267860000 0
O1_0 O 0.7728495981 0.3329845044 0.6071856179 O1 -0.5365640000 2
C1_0 C 1.1472585517 0.2121425854 0.5438176894 C3 -0.2514093000 2
C2_0 C 1.1692592401 0.2084115979 0.6775512042 C3 0.0750018000 2
H0_0 H 1.2861209584 0.1622430964 0.4576476317 H 0.1707640000 0
S0_0 S 0.9575129600 0.2808295381 0.8228483296 S2 0.0191544000 3
H1_0 H 1.3239335684 0.1504050354 0.7023062085 H 0.1169840000 0
C3_0 C 1.1103099943 0.2597244106 0.9529849035 C3 0.4107048000 2
N0_0 N 1.0158805816 0.1964265556 1.0779191217 N -0.6099530000 2
N1_0 N 1.3019750344 0.3104826425 0.9263119927 N -0.6099530000 2
H3_0 H 1.0819527755 0.2002187439 1.1619455096 H 0.4306200000 0
H4_0 H 0.8644398676 0.1587356377 1.0962647229 H 0.4306200000 0
H5_0 H 1.3975895237 0.2725589920 0.9975604394 H 0.4306200000 0
H6_0 H 1.3541521573 0.3864119105 0.8366155672 H 0.4306200000 0
O0_2 O 0.5961723323 0.4517397330 0.3061537157 O2 -0.9727980000 3
H0_2 H 0.4586943321 0.5237652706 0.3620880576 H 0.4863990000 0
H1_2 H 0.5526210759 0.3503234292 0.2639979697 H 0.4863990000 0
Cl0_1 Cl 0.5194219620 0.1401977029 0.1686285781 Cl -0.8682040000 0
