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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/20/00/52/20005297.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_20005297
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                75.7862078240
_cell_angle_beta                 106.7279228840
_cell_angle_gamma                89.2522005218
_cell_formula_units_Z            2
_cell_length_a                   6.0936302982
_cell_length_b                   7.9562056252
_cell_length_c                   9.9089286604
_cell_volume                     444.175
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000029
_tcod_database_code              20005297
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 0.3072189607 0.2760067242 0.4280943291 O2 -0.5863560000 3
C0_0 C 0.4457261541 0.2721889660 0.5584019420 C3 0.6524823000 2
H2_0 H 0.1440288632 0.3415398389 0.4057453252 H 0.4267860000 0
O1_0 O 0.3901586089 0.3394124919 0.6476312705 O1 -0.5365640000 2
C1_0 C 0.6752552896 0.1863462298 0.5922112316 C3 -0.2514093000 2
C2_0 C 0.8463066299 0.1850452663 0.7144605185 C3 0.0750018000 2
H0_0 H 0.7087801833 0.1227260723 0.5135216445 H 0.1707640000 0
S0_0 S 0.8144411218 0.2758196898 0.8507775899 S2 0.0191544000 3
H1_0 H 1.0142159493 0.1170502813 0.7337658116 H 0.1169840000 0
C3_0 C 1.0980720740 0.2389227000 0.9715070609 C3 0.4107048000 2
N0_0 N 1.1112949750 0.2326143364 1.1088359790 N -0.6099530000 2
N1_0 N 1.2841951141 0.2249941667 0.9312446327 N -0.6099530000 2
H3_0 H 1.2694820400 0.2206184234 1.1849696978 H 0.4306200000 0
H4_0 H 0.9680087552 0.2110844566 1.1444948962 H 0.4306200000 0
H5_0 H 1.4408283172 0.1929774135 1.0126953526 H 0.4306200000 0
H6_0 H 1.2834861649 0.2533535605 0.8249991070 H 0.4306200000 0
O0_2 O -0.0918412977 0.4208232420 0.3391117320 O2 -0.9727980000 3
H0_2 H -0.1857061159 0.4993905220 0.3688317142 H 0.4863990000 0
H1_2 H -0.1915934132 0.3327887322 0.3041006424 H 0.4863990000 0
Cl0_1 Cl 0.6814209185 0.1253795295 0.2268563614 Cl -0.8682040000 0
