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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/20/00/53/20005358.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_20005358
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           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_H-M   'P c 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                   20.5038409536
_cell_length_b                   5.7311385706
_cell_length_c                   7.6980676171
_cell_volume                     904.603
_cod_data_source_file            XXIV-1_Neumann_Kendrick_Leusen.cif
_cod_data_source_block           rank_000090
_cod_original_sg_symbol_H-M      'P c a 2_1'
_tcod_database_code              20005358
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,z
4 -x+1/2,y,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 0.9841907367 0.9583520164 0.8429541971 O2 -0.5863560000 3
C0_0 C 1.0195855863 1.1450276254 0.8062542057 C3 0.6524823000 2
H2_0 H 0.9774551029 0.9287945927 0.9731207831 H 0.4267860000 0
O1_0 O 1.0364690155 1.1839744109 0.6523729029 O1 -0.5365640000 2
C1_0 C 1.0388735981 1.3049325395 0.9438840691 C3 -0.2514093000 2
C2_0 C 1.0776350125 1.4912923945 0.9128352804 C3 0.0750018000 2
H0_0 H 1.0218627810 1.2746168901 1.0760158655 H 0.1707640000 0
S0_0 S 1.1108512896 1.5561046953 0.7121317376 S2 0.0191544000 3
H1_0 H 1.0897079146 1.6046933115 1.0217913043 H 0.1169840000 0
C3_0 C 1.1554626023 1.8164736588 0.7532376658 C3 0.4107048000 2
N0_0 N 1.1747362179 1.9186665821 0.6082468592 N -0.6099530000 2
N1_0 N 1.1670499838 1.9047505189 0.9086922551 N -0.6099530000 2
H3_0 H 1.2036541948 2.0667168558 0.6043137866 H 0.4306200000 0
H4_0 H 1.1661154818 1.8384180818 0.4904400912 H 0.4306200000 0
H5_0 H 1.1936304852 2.0579003869 0.9229928751 H 0.4306200000 0
H6_0 H 1.1624435271 1.8071506018 1.0203419395 H 0.4306200000 0
H1_2 H 0.7701091749 0.6077093867 0.9296526967 H 0.4863990000 0
O0_2 O 0.7440193228 0.7110569708 1.0065921662 O2 -0.9727980000 3
H0_2 H 0.7212917216 0.6051448574 1.0892408735 H 0.4863990000 0
Cl0_1 Cl 0.8263010435 0.3860917791 0.7655965673 Cl -0.8682040000 0
