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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/20/00/52/20005295.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_20005295
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           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000000000
_cell_angle_beta                 117.0073512749
_cell_angle_gamma                90.0000000000
_cell_formula_units_Z            4
_cell_length_a                   9.1073318881
_cell_length_b                   8.0282970589
_cell_length_c                   12.8939325069
_cell_volume                     839.948
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000027
_cod_original_sg_symbol_H-M      'P 2_1/c'
_tcod_database_code              20005295
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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 -0.0572652044 0.4422542363 0.3440221403 O2 -0.5863560000 3
C0_0 C -0.1926800586 0.5048514418 0.2553358180 C3 0.6524823000 2
H2_0 H -0.0871122356 0.3709218997 0.3976089611 H 0.4267860000 0
O1_0 O -0.3343470843 0.4828580189 0.2431639415 O1 -0.5365640000 2
C1_0 C -0.1575165106 0.6035943149 0.1741434603 C3 -0.2514093000 2
C2_0 C -0.2747531300 0.6892878910 0.0853534546 C3 0.0750018000 2
H0_0 H -0.0311835854 0.6115191753 0.1868670524 H 0.1707640000 0
S0_0 S -0.4807009515 0.6953812088 0.0544879767 S2 0.0191544000 3
H1_0 H -0.2395493673 0.7661022039 0.0308607195 H 0.1169840000 0
C3_0 C -0.5625721820 0.8172885909 -0.0735468352 C3 0.4107048000 2
N0_0 N -0.4849815943 0.8447978576 -0.1370743064 N -0.6099530000 2
N1_0 N -0.7092764852 0.8835254549 -0.1011702893 N -0.6099530000 2
H3_0 H -0.5382286966 0.9217306640 -0.2080638091 H 0.4306200000 0
H4_0 H -0.3955678615 0.7652662310 -0.1355873707 H 0.4306200000 0
H5_0 H -0.7665791363 0.9489865795 -0.1777557938 H 0.4306200000 0
H6_0 H -0.7721793830 0.8552010941 -0.0541197960 H 0.4306200000 0
O0_2 O -0.1092653437 0.2448542970 0.4865162621 O2 -0.9727980000 3
H0_2 H -0.1600713778 0.1418498752 0.4404662323 H 0.4863990000 0
H1_2 H -0.0016005099 0.2040431826 0.5480546505 H 0.4863990000 0
Cl0_1 Cl 0.2241935583 0.4235973690 0.1565110073 Cl -0.8682040000 0
