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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/20/00/52/20005282.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_20005282
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           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            4
_cell_length_a                   3.9371873671
_cell_length_b                   9.8683364745
_cell_length_c                   22.7186924189
_cell_volume                     882.700
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000014
_cod_original_sg_symbol_H-M      'P 2_1 2_1 2_1'
_tcod_database_code              20005282
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-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 -0.0001819727 0.8141797094 0.8725492293 O2 -0.5863560000 3
C0_0 C -0.1402430685 0.8030814401 0.8192371903 C3 0.6524823000 2
H2_0 H -0.0277188850 0.9082403588 0.8901958347 H 0.4267860000 0
O1_0 O -0.1207130011 0.6928661009 0.7926216317 O1 -0.5365640000 2
C1_0 C -0.3031487120 0.9228636641 0.7942620328 C3 -0.2514093000 2
C2_0 C -0.3832205909 0.9339931405 0.7367268870 C3 0.0750018000 2
H0_0 H -0.3496095639 1.0093159836 0.8231025824 H 0.1707640000 0
S0_0 S -0.3285858097 0.8068195244 0.6846848057 S2 0.0191544000 3
H1_0 H -0.4986134886 1.0277513347 0.7208115244 H 0.1169840000 0
C3_0 C -0.3493917025 0.9061108719 0.6195852756 C3 0.4107048000 2
N0_0 N -0.4709605464 0.8437848719 0.5725903894 N -0.6099530000 2
N1_0 N -0.2323048361 1.0312999194 0.6185915679 N -0.6099530000 2
H3_0 H -0.4482915926 0.8838736616 0.5308135422 H 0.4306200000 0
H4_0 H -0.5783357862 0.7486573165 0.5755955425 H 0.4306200000 0
H5_0 H -0.2314227343 1.0876160393 0.5796434029 H 0.4306200000 0
H6_0 H -0.1134261067 1.0744665774 0.6543614776 H 0.4306200000 0
H0_2 H 0.0055934336 0.7241175521 0.9979575167 H 0.4863990000 0
O0_2 O 0.2099206834 0.6656875633 0.9889304366 O2 -0.9727980000 3
H1_2 H 0.2233020540 0.5923253362 1.0187068728 H 0.4863990000 0
Cl0_1 Cl -0.0851885837 1.0755194889 0.9341392079 Cl -0.8682040000 0
