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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/20/00/52/20005285.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_20005285
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           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            8
_cell_length_a                   8.4026272530
_cell_length_b                   12.1718246942
_cell_length_c                   16.0081704128
_cell_volume                     1637.241
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000017
_tcod_database_code              20005285
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z+1/2
3 -x,y,-z+1/2
4 x+1/2,-y+1/2,-z
5 -x,-y,-z
6 x+1/2,y+1/2,-z+1/2
7 x,-y,z+1/2
8 -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 0.9251075365 0.8745971211 0.4906217680 O2 -0.5863560000 3
C0_0 C 1.0054481044 0.8484665275 0.4217351657 C3 0.6524823000 2
H2_0 H 0.8507485843 0.9433313285 0.4817320349 H 0.4267860000 0
O1_0 O 1.0078581623 0.9069258459 0.3576229925 O1 -0.5365640000 2
C1_0 C 1.0902078963 0.7439958581 0.4277542652 C3 -0.2514093000 2
C2_0 C 1.1748406284 0.6988707964 0.3648487300 C3 0.0750018000 2
H0_0 H 1.0818872983 0.6989169908 0.4863898917 H 0.1707640000 0
S0_0 S 1.2027409396 0.7580249754 0.2678218087 S2 0.0191544000 3
H1_0 H 1.2330646280 0.6200055497 0.3745502346 H 0.1169840000 0
C3_0 C 1.3057588018 0.6538367151 0.2139714560 C3 0.4107048000 2
N0_0 N 1.2896761791 0.5480881439 0.2299362966 N -0.6099530000 2
N1_0 N 1.3976300107 0.6903673356 0.1524218673 N -0.6099530000 2
H3_0 H 1.3605720277 0.4925804114 0.1982731412 H 0.4306200000 0
H4_0 H 1.2016057338 0.5178138647 0.2679943691 H 0.4306200000 0
H5_0 H 1.4340524771 0.6390196557 0.1056918878 H 0.4306200000 0
H6_0 H 1.4309101277 0.7721146202 0.1485626643 H 0.4306200000 0
O0_2 O 0.7323515090 1.0328559629 0.4730067976 O2 -0.9727980000 3
H0_2 H 0.6766284965 1.0514462508 0.5262075338 H 0.4863990000 0
H1_2 H 0.6452127640 1.0056982556 0.4356796123 H 0.4863990000 0
Cl0_1 Cl 0.9680313793 0.5660759334 0.6321160219 Cl -0.8682040000 0
