#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100400
loop_
_publ_author_name
'Liu, Lihua'
'Fu, Yongshan'
'Zhang, Qian-Feng'
_publ_section_title
;
Crystal structure of bis(2-pyrimidylthio)methane, C₉H₈N₄S₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              339
_journal_page_last               340
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C9 H8 N4 S2'
_chemical_formula_weight         236.31
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.757(4)
_cell_length_b                   3.9876(8)
_cell_length_c                   14.668(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1016.1(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.545
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               8100400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.087114(19) 0.18343(8) 0.27315(2) 0.01888(11) Uani 1 4 g d . . .
S2 S 0.412847(18) 0.64950(8) 0.68788(2) 0.01875(10) Uani 1 4 g d . . .
N1 N 0.06589(7) 0.1984(3) 0.44353(9) 0.0208(2) Uani 1 4 g d . . .
N2 N 0.17893(7) 0.4565(3) 0.43636(9) 0.0235(3) Uani 1 4 g d . . .
N3 N 0.31843(7) 0.9138(3) 0.76007(9) 0.0229(3) Uani 1 4 g d . . .
N4 N 0.43476(7) 0.6850(3) 0.87861(9) 0.0218(3) Uani 1 4 g d . . .
C1 C 0.11238(7) 0.2880(3) 0.39815(10) 0.0181(3) Uani 1 4 g d . . .
C2 C 0.09003(8) 0.2831(4) 0.53926(11) 0.0241(3) Uani 1 4 g d . . .
H2A H 0.0589 0.2246 0.5751 0.029 Uiso 1 4 g calc R . .
C3 C 0.15795(8) 0.4511(4) 0.58710(11) 0.0259(3) Uani 1 4 g d . . .
H3A H 0.1747 0.5070 0.6549 0.031 Uiso 1 4 g calc R . .
C4 C 0.20061(8) 0.5345(4) 0.53139(11) 0.0264(3) Uani 1 4 g d . . .
H4A H 0.2475 0.6529 0.5623 0.032 Uiso 1 4 g calc R . .
C5 C 0.0000 -0.0512(5) 0.2500 0.0192(4) Uani 1 2 e d S . .
H5A H 0.0080 -0.1940 0.3057 0.023 Uiso 1 4 g d R . .
C6 C 0.38687(8) 0.7582(3) 0.78758(10) 0.0183(3) Uani 1 4 g d . . .
C7 C 0.29717(8) 1.0039(4) 0.83371(12) 0.0266(3) Uani 1 4 g d . . .
H7A H 0.2495 1.1169 0.8185 0.032 Uiso 1 4 g calc R . .
C8 C 0.34179(9) 0.9393(4) 0.93134(11) 0.0281(3) Uani 1 4 g d . . .
H8A H 0.3256 1.0036 0.9828 0.034 Uiso 1 4 g calc R . .
C9 C 0.41066(9) 0.7779(4) 0.95046(11) 0.0265(3) Uani 1 4 g d . . .
H9A H 0.4424 0.7301 1.0169 0.032 Uiso 1 4 g calc R . .
C10 C 0.5000 0.4175(5) 0.7500 0.0185(4) Uani 1 2 f d S . .
H10A H 0.5085 0.2746 0.7024 0.022 Uiso 1 4 g d R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7621(15) . ?
S1 C5 1.8006(11) . ?
S2 C6 1.7611(14) . ?
S2 C10 1.7986(11) . ?
N1 C1 1.3301(18) . ?
N1 C2 1.3459(19) . ?
N2 C4 1.3332(19) . ?
N2 C1 1.3401(18) . ?
N3 C7 1.334(2) . ?
N3 C6 1.3434(18) . ?
N4 C6 1.3306(19) . ?
N4 C9 1.3458(19) . ?
C2 C3 1.375(2) . ?
C3 C4 1.383(2) . ?
C5 S1 1.8006(11) 2 ?
C7 C8 1.383(2) . ?
C8 C9 1.374(2) . ?
C10 S2 1.7986(11) 2_656 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206100
