#------------------------------------------------------------------------------
#$Date: 2023-12-15 10:41:15 +0200 (Fri, 15 Dec 2023) $
#$Revision: 1985 $
#$URL: svn://www.crystallography.net/tcod/cif/20/00/44/20004441.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_20004441
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_compound_source        'see text'
_chemical_formula_moiety         'C8 N4 S3'
_chemical_formula_sum            'C8 N4 S3'
_chemical_formula_weight         248.33
_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_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   ' .'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.38360
_cell_length_b                   10.94260
_cell_length_c                   7.95490
_cell_volume                     1165.006
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             496
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' .'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_iucr_refine_instructions_details
;
;
_cod_data_source_file            XXII-2_Goto_Obata.cif
_cod_data_source_block           XXII_R173
_tcod_database_code              20004441
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S Uiso 0.31489 0.29982 0.25498 1.000 0.0500 . . . .
S2 S Uiso 0.53817 0.26691 0.46555 1.000 0.0500 . . . .
S3 S Uiso 0.43281 0.61791 0.48118 1.000 0.0500 . . . .
N1 N Uiso 0.50750 0.50105 0.52306 1.000 0.0500 . . . .
N2 N Uiso 0.26212 -0.03034 0.26396 1.000 0.0500 . . . .
N3 N Uiso 0.50267 -0.06251 0.53029 1.000 0.0500 . . . .
N4 N Uiso 0.19176 0.63065 0.22846 1.000 0.0500 . . . .
C1 C Uiso 0.36483 0.16475 0.33559 1.000 0.0500 . . . .
C2 C Uiso 0.45200 0.15227 0.41964 1.000 0.0500 . . . .
C3 C Uiso 0.46900 0.40151 0.45203 1.000 0.0500 . . . .
C4 C Uiso 0.37730 0.41543 0.36457 1.000 0.0500 . . . .
C5 C Uiso 0.34722 0.53611 0.36980 1.000 0.0500 . . . .
C6 C Uiso 0.30627 0.05751 0.29910 1.000 0.0500 . . . .
C7 C Uiso 0.48122 0.03328 0.47842 1.000 0.0500 . . . .
C8 C Uiso 0.26169 0.58932 0.29360 1.000 0.0500 . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 104.28 . . . yes
C2 S2 C3 104.12 . . . yes
N1 S3 C5 96.02 . . . yes
S3 N1 C3 108.22 . . . yes
S1 C1 C2 126.74 . . . yes
S1 C1 C6 114.06 . . . yes
C2 C1 C6 119.14 . . . no
S2 C2 C1 127.02 . . . yes
S2 C2 C7 113.81 . . . yes
C1 C2 C7 119.16 . . . no
S2 C3 N1 117.37 . . . yes
S2 C3 C4 125.48 . . . yes
N1 C3 C4 117.08 . . . yes
S1 C4 C3 125.44 . . . yes
S1 C4 C5 124.57 . . . yes
C3 C4 C5 109.87 . . . no
S3 C5 C4 108.80 . . . yes
S3 C5 C8 123.29 . . . yes
C4 C5 C8 127.89 . . . no
N2 C6 C1 176.89 . . . yes
N3 C7 C2 177.76 . . . yes
N4 C8 C5 178.38 . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7443 . . yes
S1 C4 1.7487 . . yes
S2 C2 1.7427 . . yes
S2 C3 1.7430 . . yes
S3 N1 1.6569 . . yes
S3 C5 1.7025 . . yes
N1 C3 1.3309 . . yes
N2 C6 1.1625 . . yes
N3 C7 1.1625 . . yes
N4 C8 1.1615 . . yes
C1 C2 1.3516 . . no
C1 C6 1.4407 . . no
C2 C7 1.4377 . . no
C3 C4 1.4190 . . no
C4 C5 1.3812 . . no
C5 C8 1.4201 . . no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 C4 C5 -165.01 . . . . no
C4 S1 C1 C2 -19.19 . . . . no
C4 S1 C1 C6 163.61 . . . . no
C1 S1 C4 C3 19.18 . . . . no
C3 S2 C2 C1 21.33 . . . . no
C3 S2 C2 C7 -159.56 . . . . no
C2 S2 C3 N1 162.69 . . . . no
C2 S2 C3 C4 -20.58 . . . . no
C5 S3 N1 C3 0.76 . . . . no
N1 S3 C5 C8 -178.53 . . . . no
N1 S3 C5 C4 -0.14 . . . . no
S3 N1 C3 C4 -1.22 . . . . no
S3 N1 C3 S2 175.79 . . . . no
C6 C1 C2 C7 -3.40 . . . . no
S1 C1 C2 C7 179.54 . . . . no
C6 C1 C2 S2 175.66 . . . . no
S1 C1 C2 S2 -1.40 . . . . no
S2 C3 C4 S1 0.74 . . . . no
S2 C3 C4 C5 -175.59 . . . . no
N1 C3 C4 C5 1.15 . . . . no
N1 C3 C4 S1 177.48 . . . . no
S1 C4 C5 S3 -176.87 . . . . no
C3 C4 C5 C8 177.81 . . . . no
S1 C4 C5 C8 1.43 . . . . no
C3 C4 C5 S3 -0.49 . . . . no
