#------------------------------------------------------------------------------
#$Date: 2023-12-18 11:41:38 +0200 (Mon, 18 Dec 2023) $
#$Revision: 2004 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/52/20005290.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_20005290
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 102.1056457923
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            8
_cell_length_a                   23.6105352355
_cell_length_b                   11.3250838603
_cell_length_c                   6.8028173875
_cell_volume                     1778.564
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000022
_cod_original_sg_symbol_H-M      'C 2/c'
_tcod_database_code              20005290
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,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 0.5560848802 0.6122511399 -0.9723123078 O2 -0.5863560000 3
C0_0 C 0.5213396054 0.7051794303 -0.9890177319 C3 0.6524823000 2
H2_0 H 0.6000070454 0.6326271527 -0.9496667947 H 0.4267860000 0
O1_0 O 0.5379973274 0.8099362993 -0.9875277697 O1 -0.5365640000 2
C1_0 C 0.4603191907 0.6746950716 -1.0084291586 C3 -0.2514093000 2
C2_0 C 0.4176132706 0.7559780246 -1.0332865324 C3 0.0750018000 2
H0_0 H 0.4495980623 0.5816036363 -1.0003029622 H 0.1707640000 0
S0_0 S 0.4290076997 0.9061947488 -1.0501297022 S2 0.0191544000 3
H1_0 H 0.3734139754 0.7247358098 -1.0423782767 H 0.1169840000 0
C3_0 C 0.3576194268 0.9625372044 -1.1032963403 C3 0.4107048000 2
N0_0 N 0.3093970461 0.8992591765 -1.1418558566 N -0.6099530000 2
N1_0 N 0.3555286316 1.0796709811 -1.1047867394 N -0.6099530000 2
H3_0 H 0.2708523723 0.9441762759 -1.1694677973 H 0.4306200000 0
H4_0 H 0.3072695897 0.8092335569 -1.1570475473 H 0.4306200000 0
H5_0 H 0.3160991298 1.1206296246 -1.1501458235 H 0.4306200000 0
H6_0 H 0.3932978418 1.1294408786 -1.0698792468 H 0.4306200000 0
O0_2 O 0.6655877252 0.6358572981 -0.9001026957 O2 -0.9727980000 3
H0_2 H 0.6772285267 0.5563098461 -0.8450248747 H 0.4863990000 0
H1_2 H 0.6816323617 0.6376807972 -1.0246052357 H 0.4863990000 0
Cl0_1 Cl 0.7165905289 0.6167522990 -1.2779227424 Cl -0.8682040000 0
