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#$Date: 2023-12-19 12:48:09 +0200 (Tue, 19 Dec 2023) $
#$Revision: 2442 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/63/20006300.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_20006300
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           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   16.7213
_cell_length_b                   16.7213
_cell_length_c                   14.3495
_cell_volume                     4012.147
_cod_data_source_file            XXIV-2_Day_82_10.95_XXIV_88_11260.cif
_cod_data_source_block           82_10.95_XXIV_88_11260
_tcod_database_code              20006300
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 3/4-y,1/4+x,1/4+z
3 -x,1/2-y,+z
4 1/4+y,1/4-x,1/4+z
5 1/2+x,1/2+y,1/2+z
6 1/4-y,3/4+x,3/4+z
7 1/2-x,-y,1/2+z
8 3/4+y,3/4-x,3/4+z
9 -x,-y,-z
10 1/4+y,3/4-x,3/4-z
11 +x,1/2+y,-z
12 3/4-y,3/4+x,3/4-z
13 1/2-x,1/2-y,1/2-z
14 3/4+y,1/4-x,1/4-z
15 1/2+x,+y,1/2-z
16 1/4-y,1/4+x,1/4-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.336404310 -0.008384610 0.536651970
C2 C 0.338725340 0.070826740 0.547353200
C3 C 0.263577430 -0.053570080 0.561958900
C4 C 0.309000810 0.216505760 0.618697930
S1 S 0.258252800 0.125369480 0.597961730
O1 O 0.273299370 -0.132359600 0.556477160
O2 O 0.202412430 -0.020322360 0.586019000
N1 N 0.262081100 0.278772660 0.636579850
N2 N 0.387843450 0.224335650 0.622106180
H1 H 0.386043440 -0.039706850 0.504830870
H2 H 0.388475570 0.105540470 0.521326270
H3 H 0.223397590 -0.158223080 0.573403230
H4 H 0.426091190 0.177908700 0.626468630
H5 H 0.412021460 0.279346530 0.630505970
H6 H 0.202928090 0.275529870 0.622630690
H7 H 0.285757580 0.333746880 0.646549930
O3 O 0.003930080 0.143498540 0.645760740
H8 H 0.047582190 0.178421230 0.629341960
H9 H 0.010621980 0.141346870 0.712440130
Cl1 Cl 0.465840650 0.387585250 -0.343537640
