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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/20/00/52/20005274.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_20005274
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                112.7380255390
_cell_angle_beta                 74.1457740410
_cell_angle_gamma                101.8089213390
_cell_formula_units_Z            2
_cell_length_a                   5.0457912033
_cell_length_b                   7.4929449692
_cell_length_c                   12.8735581012
_cell_volume                     429.118
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000006
_tcod_database_code              20005274
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 0.2693146792 0.5747721526 0.8686015316 O2 -0.5863560000 3
C0_0 C 0.4254383873 0.6869874415 0.9427008365 C3 0.6524823000 2
H2_0 H 0.3561431655 0.5683795694 0.7839776063 H 0.4267860000 0
O1_0 O 0.6495802413 0.7835418919 0.9166677255 O1 -0.5365640000 2
C1_0 C 0.3147991302 0.6878302800 1.0601558895 C3 -0.2514093000 2
C2_0 C 0.4422067361 0.7952626874 1.1479929840 C3 0.0750018000 2
H0_0 H 0.1240233590 0.5952645796 1.0774253143 H 0.1707640000 0
S0_0 S 0.7485119587 0.9460019683 1.1329520081 S2 0.0191544000 3
H1_0 H 0.3474230467 0.7828420764 1.2323129333 H 0.1169840000 0
C3_0 C 0.8030695438 1.0492105390 1.2750241449 C3 0.4107048000 2
N0_0 N 1.0403949473 1.1634238665 1.2841284877 N -0.6099530000 2
N1_0 N 0.6324007208 1.0219745846 1.3671048348 N -0.6099530000 2
H3_0 H 1.0869055299 1.2334039399 1.3636822303 H 0.4306200000 0
H4_0 H 1.1721678075 1.1910053748 1.2130248700 H 0.4306200000 0
H5_0 H 0.6962908088 1.0918699818 1.4441668915 H 0.4306200000 0
H6_0 H 0.4482729980 0.9341708234 1.3667574248 H 0.4306200000 0
O0_2 O 0.4533732655 0.5361699801 0.6562297903 O2 -0.9727980000 3
H0_2 H 0.2949377985 0.4580900988 0.6215463139 H 0.4863990000 0
H1_2 H 0.6035593481 0.4491242895 0.6242423382 H 0.4863990000 0
Cl0_1 Cl -0.0799750853 0.2736284840 0.5781292915 Cl -0.8682040000 0
