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#$Date: 2023-12-19 12:15:19 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2066 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/59/20005928.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_20005928
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_compound_source        'see text'
_chemical_formula_moiety         'C4 H7 N2 O2 S, Cl, H2 O'
_chemical_formula_sum            'C4 H9 Cl N2 O3 S'
_chemical_formula_weight         200.64
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.80000
_cell_length_b                   9.80000
_cell_length_c                   13.10000
_cell_volume                     1643.264
_cod_data_source_file
XXIV-1_Brandenburg_Grimme_24_list1_bpandenburg_61_1242.cif
_cod_data_source_block           24_list1_bpandenburg_61_1242
_tcod_database_code              20005928
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S3 S Uiso 0.21303 0.21952 -0.02356 1.000 0.0127 . . . .
Cl1 Cl Uiso 0.00000 0.37522 0.18598 1.000 0.0127 . . . .
O7 O Uiso 0.26959 -0.10767 0.19161 1.000 0.0127 . . . .
O8 O Uiso 0.32500 0.05685 0.08453 1.000 0.0127 . . . .
N5 N Uiso 0.03219 0.36538 -0.05054 1.000 0.0127 . . . .
N6 N Uiso 0.17541 0.42267 -0.14687 1.000 0.0127 . . . .
C9 C Uiso 0.25524 -0.00882 0.12446 1.000 0.0127 . . . .
C10 C Uiso 0.14428 0.01509 0.09957 1.000 0.0127 . . . .
C11 C Uiso 0.11813 0.11563 0.03575 1.000 0.0127 . . . .
C12 C Uiso 0.13093 0.34351 -0.07776 1.000 0.0127 . . . .
O3 O Uiso 0.39065 0.09930 0.32346 1.000 0.0127 . . . .
H19 H Uiso 0.34420 -0.12383 0.19826 1.000 0.0191 . . . .
H20 H Uiso 0.08454 -0.05064 0.13175 1.000 0.0152 . . . .
H21 H Uiso 0.03735 0.13079 0.01301 1.000 0.0152 . . . .
H22 H Uiso 0.00708 0.33654 0.01904 1.000 0.0152 . . . .
H23 H Uiso -0.01019 0.43981 -0.08436 1.000 0.0152 . . . .
H24 H Uiso 0.13890 0.50494 -0.17655 1.000 0.0152 . . . .
H25 H Uiso 0.24914 0.40391 -0.17097 1.000 0.0152 . . . .
H8 H Uiso 0.43019 0.03784 0.28128 1.000 0.0191 . . . .
H9 H Uiso 0.42320 0.18574 0.30942 1.000 0.0191 . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
