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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/20/00/53/20005314.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_20005314
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           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 90.0000000000
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            4
_cell_length_a                   12.5738023582
_cell_length_b                   17.3673148106
_cell_length_c                   4.3238425739
_cell_volume                     944.211
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000046
_cod_original_sg_symbol_H-M      'P n a 2_1'
_tcod_database_code              20005314
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z+1/2
3 x+1/2,-y+1/2,z
4 -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 0.6750453876 0.5747893612 0.0068439722 O2 -0.5863560000 3
C0_0 C 0.7483809561 0.6255877244 0.0987592903 C3 0.6524823000 2
H2_0 H 0.6878963478 0.5180353468 0.0802317161 H 0.4267860000 0
O1_0 O 0.7420134328 0.6937563305 0.0097158382 O1 -0.5365640000 2
C1_0 C 0.8333027719 0.6011262757 0.3055300508 C3 -0.2514093000 2
C2_0 C 0.9045813727 0.6527869419 0.4144116483 C3 0.0750018000 2
H0_0 H 0.8398760399 0.5412296271 0.3796598726 H 0.1707640000 0
S0_0 S 0.9013295995 0.7501778060 0.3235488919 S2 0.0191544000 3
H1_0 H 0.9665614577 0.6344903106 0.5748932442 H 0.1169840000 0
C3_0 C 1.0116828128 0.7834522406 0.5438256221 C3 0.4107048000 2
N0_0 N 1.0983394716 0.7424306012 0.5850983206 N -0.6099530000 2
N1_0 N 1.0004533208 0.8544650281 0.6531926709 N -0.6099530000 2
H3_0 H 1.1565010656 0.7625322654 0.7349819504 H 0.4306200000 0
H4_0 H 1.1133852788 0.6941445433 0.4523058014 H 0.4306200000 0
H5_0 H 1.0628662030 0.8812784842 0.7623961133 H 0.4306200000 0
H6_0 H 0.9269515504 0.8813966279 0.6484192834 H 0.4306200000 0
O0_2 O 0.6962401953 0.4335193938 0.1366875569 O2 -0.9727980000 3
H0_2 H 0.7440195885 0.4182480726 -0.0421469464 H 0.4863990000 0
H1_2 H 0.7419044399 0.4209095815 0.3221501945 H 0.4863990000 0
Cl0_1 Cl 0.8520386962 0.4001548910 -0.3612121653 Cl -0.8682040000 0
