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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/20/00/53/20005310.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_20005310
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                92.5348504047
_cell_angle_beta                 97.9753369544
_cell_angle_gamma                99.5957767089
_cell_formula_units_Z            2
_cell_length_a                   6.0203785949
_cell_length_b                   9.4227841529
_cell_length_c                   7.9165207919
_cell_volume                     437.483
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000042
_tcod_database_code              20005310
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 0.0112359284 0.7067923880 0.9380349482 O2 -0.5863560000 3
C0_0 C 0.2232172811 0.7474867628 1.0179980856 C3 0.6524823000 2
H2_0 H -0.0587835847 0.7935294926 0.8941162923 H 0.4267860000 0
O1_0 O 0.3272315142 0.8746963441 1.0320785380 O1 -0.5365640000 2
C1_0 C 0.3271681799 0.6320333700 1.0944530311 C3 -0.2514093000 2
C2_0 C 0.5276892063 0.6590230816 1.1998510297 C3 0.0750018000 2
H0_0 H 0.2379591920 0.5209970163 1.0690769372 H 0.1707640000 0
S0_0 S 0.6899055963 0.8301531007 1.2523751621 S2 0.0191544000 3
H1_0 H 0.5980247537 0.5687827971 1.2550674570 H 0.1169840000 0
C3_0 C 0.9143012584 0.7840601272 1.3980316439 C3 0.4107048000 2
N0_0 N 0.8841963316 0.6731767788 1.4943325247 N -0.6099530000 2
N1_0 N 1.1151395283 0.8683949548 1.4057622473 N -0.6099530000 2
H3_0 H 1.0248527758 0.6506676255 1.5713514658 H 0.4306200000 0
H4_0 H 0.7239368437 0.6319737912 1.5190858084 H 0.4306200000 0
H5_0 H 1.2491102665 0.8425600718 1.4876713919 H 0.4306200000 0
H6_0 H 1.1424260576 0.9502791469 1.3240924808 H 0.4306200000 0
O0_2 O -0.2043242924 0.9030684945 0.8138940084 O2 -0.9727980000 3
H0_2 H -0.2529724275 0.9704523206 0.8966593820 H 0.4863990000 0
H1_2 H -0.3460858582 0.8356232922 0.7604174391 H 0.4863990000 0
Cl0_1 Cl 0.4083582650 0.6766908431 0.6353999475 Cl -0.8682040000 0
