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#$Date: 2025-08-20 15:05:43 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061187.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_4061187
loop_
_publ_author_name
'Lee, Kwang-Hoi'
'Ohshita, Joji'
'Kunai, Atsutaka'
_publ_section_title
;
 Synthesis and Properties of Bis(methylthio)dithienosilole and Its Oxides
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5481
_journal_page_last               5487
_journal_paper_doi               10.1021/om049642b
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C22 H18 S4 Si '
_chemical_formula_sum            'C22 H18 S4 Si'
_chemical_formula_weight         438.71
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.475(3)
_cell_angle_beta                 85.387(2)
_cell_angle_gamma                74.614(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9176(5)
_cell_length_b                   12.0194(7)
_cell_length_c                   12.0845(7)
_cell_measurement_temperature    296.1
_cell_volume                     1089.5(1)
_exptl_crystal_density_diffrn    1.337
_cod_original_formula_sum        'C22 H18 S4 Si '
_cod_database_code               4061187
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S 0.6581 0.0165 0.6544 0.0484(2) Uani 1.00 1 d . . .
S(2) S 0.9676 0.1666 0.4809 0.0477(2) Uani 1.00 1 d . . .
S(3) S 0.3999 -0.0736 0.8217 0.0622(3) Uani 1.00 1 d . . .
S(4) S 1.1970 0.3220 0.3667 0.0638(3) Uani 1.00 1 d . . .
Si(1) Si 0.7597 0.2999 0.7816 0.0381(2) Uani 1.00 1 d . . .
C(1) C 0.5317 0.0228 0.7791 0.0432(8) Uani 1.00 1 d . . .
C(2) C 0.5569 0.1069 0.8326 0.0428(8) Uani 1.00 1 d . . .
C(3) C 0.6771 0.1689 0.7759 0.0391(7) Uani 1.00 1 d . . .
C(4) C 0.7380 0.1305 0.6761 0.0371(7) Uani 1.00 1 d . . .
C(5) C 0.8511 0.1927 0.6049 0.0373(7) Uani 1.00 1 d . . .
C(6) C 0.8800 0.2880 0.6430 0.0383(7) Uani 1.00 1 d . . .
C(7) C 0.9980 0.3388 0.5693 0.0441(8) Uani 1.00 1 d . . .
C(8) C 1.0568 0.2838 0.4784 0.0461(8) Uani 1.00 1 d . . .
C(9) C 0.5724 0.4331 0.7802 0.0402(8) Uani 1.00 1 d . . .
C(10) C 0.4396 0.4517 0.7056 0.076(1) Uani 1.00 1 d . . .
C(11) C 0.2919 0.5436 0.7022 0.098(1) Uani 1.00 1 d . . .
C(12) C 0.2744 0.6183 0.7778 0.077(1) Uani 1.00 1 d . . .
C(13) C 0.4024 0.6045 0.8509 0.070(1) Uani 1.00 1 d . . .
C(14) C 0.5506 0.5115 0.8532 0.0516(8) Uani 1.00 1 d . . .
C(15) C 0.9158 0.2806 0.8951 0.0395(7) Uani 1.00 1 d . . .
C(16) C 0.9533 0.1832 0.9771 0.0531(9) Uani 1.00 1 d . . .
C(17) C 1.0778 0.1696 1.0564 0.067(1) Uani 1.00 1 d . . .
C(18) C 1.1691 0.2514 1.0534 0.069(1) Uani 1.00 1 d . . .
C(19) C 1.1361 0.3487 0.9725 0.074(1) Uani 1.00 1 d . . .
C(20) C 1.0117 0.3637 0.8926 0.061(1) Uani 1.00 1 d . . .
C(21) C 0.2186 -0.0086 0.7342 0.107(1) Uani 1.00 1 d . . .
C(22) C 1.4010 0.2735 0.4320 0.113(2) Uani 1.00 1 d . . .
H(1) H 0.4995 0.1226 0.9023 0.050 Uiso 1.00 1 c R . .
H(2) H 1.0324 0.4053 0.5819 0.052 Uiso 1.00 1 c R . .
H(3) H 0.4513 0.3990 0.6541 0.092 Uiso 1.00 1 c R . .
H(4) H 0.2031 0.5544 0.6500 0.116 Uiso 1.00 1 c R . .
H(5) H 0.1720 0.6811 0.7778 0.084 Uiso 1.00 1 c R . .
H(6) H 0.3891 0.6585 0.9013 0.079 Uiso 1.00 1 c R . .
H(7) H 0.6399 0.5028 0.9044 0.060 Uiso 1.00 1 c R . .
H(8) H 0.8915 0.1249 0.9797 0.062 Uiso 1.00 1 c R . .
H(9) H 1.1020 0.1016 1.1126 0.075 Uiso 1.00 1 c R . .
H(10) H 1.2543 0.2418 1.1078 0.083 Uiso 1.00 1 c R . .
H(11) H 1.1986 0.4065 0.9700 0.094 Uiso 1.00 1 c R . .
H(12) H 0.9895 0.4314 0.8360 0.074 Uiso 1.00 1 c R . .
H(13) H 0.1672 0.0683 0.7492 0.130 Uiso 1.00 1 c R . .
H(14) H 0.2567 -0.0048 0.6573 0.130 Uiso 1.00 1 c R . .
H(15) H 0.1344 -0.0534 0.7494 0.130 Uiso 1.00 1 c R . .
H(16) H 1.4227 0.1917 0.4588 0.138 Uiso 1.00 1 c R . .
H(17) H 1.4907 0.2881 0.3787 0.137 Uiso 1.00 1 c R . .
H(18) H 1.3997 0.3131 0.4934 0.137 Uiso 1.00 1 c R . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 86010814
