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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/20/00/52/20005299.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_20005299
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           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            8
_cell_length_a                   23.0854643198
_cell_length_b                   11.2281720791
_cell_length_c                   6.8930236032
_cell_volume                     1786.724
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000031
_tcod_database_code              20005299
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 x+1/2,-y+1/2,z
4 -x+1/2,y+1/2,z
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,-y+1/2,z+1/2
7 x,-y,z+1/2
8 -x,y,z+1/2
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 0.4471420495 0.3884544146 0.6514058786 O2 -0.5863560000 3
C0_0 C 0.4815929856 0.2948555483 0.6324918877 C3 0.6524823000 2
H2_0 H 0.4035764646 0.3698166916 0.6293160216 H 0.4267860000 0
O1_0 O 0.4643160456 0.1915785689 0.5977591235 O1 -0.5365640000 2
C1_0 C 0.5429930883 0.3222250040 0.6557123009 C3 -0.2514093000 2
C2_0 C 0.5849021688 0.2394665165 0.6350609687 C3 0.0750018000 2
H0_0 H 0.5545793899 0.4136506778 0.6905559508 H 0.1707640000 0
S0_0 S 0.5710909998 0.0918689230 0.5790201887 S2 0.0191544000 3
H1_0 H 0.6298108341 0.2666589364 0.6566107178 H 0.1169840000 0
C3_0 C 0.6417946541 0.0325696771 0.5586041677 C3 0.4107048000 2
N0_0 N 0.6430102959 -0.0855799169 0.5538670068 N -0.6099530000 2
N1_0 N 0.6901577137 0.0952953501 0.5441915702 N -0.6099530000 2
H3_0 H 0.6818709605 -0.1282310887 0.5335745878 H 0.4306200000 0
H4_0 H 0.6052167047 -0.1346199039 0.5714338776 H 0.4306200000 0
H5_0 H 0.7282176935 0.0485593606 0.5307876198 H 0.4306200000 0
H6_0 H 0.6921993273 0.1862756423 0.5325814990 H 0.4306200000 0
O0_2 O 0.3380302210 0.3659554133 0.5979331952 O2 -0.9727980000 3
H0_2 H 0.3268071119 0.4447860992 0.5453473834 H 0.4863990000 0
H1_2 H 0.3196749496 0.3655994192 0.7291253937 H 0.4863990000 0
Cl0_1 Cl 0.2842946705 0.3813058349 1.0040910434 Cl -0.8682040000 0
