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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/20/00/53/20005346.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_20005346
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                96.9547112042
_cell_angle_beta                 83.7264554356
_cell_angle_gamma                77.8137344055
_cell_formula_units_Z            2
_cell_length_a                   6.8634325709
_cell_length_b                   6.9623373887
_cell_length_c                   9.2922947884
_cell_volume                     426.658
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000078
_tcod_database_code              20005346
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 0.7099764300 0.6296773484 0.4252205579 O2 -0.5863560000 3
C0_0 C 0.7559589485 0.4667932277 0.4875571374 C3 0.6524823000 2
H2_0 H 0.7271140245 0.5984180684 0.3142370410 H 0.4267860000 0
O1_0 O 0.8130834012 0.2948555506 0.4173537458 O1 -0.5365640000 2
C1_0 C 0.7341599027 0.5101576583 0.6462175463 C3 -0.2514093000 2
C2_0 C 0.7634129774 0.3706493931 0.7355978180 C3 0.0750018000 2
H0_0 H 0.6883020693 0.6659758732 0.6946400709 H 0.1707640000 0
S0_0 S 0.8338337044 0.1168598650 0.6787478218 S2 0.0191544000 3
H1_0 H 0.7480200187 0.4181398167 0.8536693316 H 0.1169840000 0
C3_0 C 0.8047874083 0.0322026056 0.8508378025 C3 0.4107048000 2
N0_0 N 0.6726528199 0.1365082007 0.9605938721 N -0.6099530000 2
N1_0 N 0.9210973673 -0.1436193133 0.8588422384 N -0.6099530000 2
H3_0 H 0.6637446611 0.0990123163 1.0666917526 H 0.4306200000 0
H4_0 H 0.5571291549 0.2467845139 0.9408994069 H 0.4306200000 0
H5_0 H 0.8885558770 -0.2215760714 0.9424822017 H 0.4306200000 0
H6_0 H 1.0297207049 -0.2143176933 0.7729796467 H 0.4306200000 0
H0_2 H 0.6630833731 0.9168254071 0.2354068274 H 0.4863990000 0
O0_2 O 0.6125335225 1.0613727233 0.2426486058 O2 -0.9727980000 3
H1_2 H 0.6753688896 1.1262083913 0.3190410580 H 0.4863990000 0
Cl0_1 Cl 0.7466905437 0.6108909450 0.1042260847 Cl -0.8682040000 0
