#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/74/2007430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007430
loop_
_publ_author_name
'Uzelmeier, Calvin E.'
'Fourmigu\'e, Marc'
'Dunbar, Kim R.'
_publ_section_title
;
 3,4-Dimethyltetrathiafulvalene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1047
_journal_page_last               1049
_journal_paper_doi               10.1107/S0108270198000894
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C8 H8 S4'
_chemical_formula_moiety         'C8 H8 S4'
_chemical_formula_sum            'C8 H8 S4'
_chemical_formula_weight         232.39
_chemical_name_systematic        3,4-Dimethyltetrathiafulvalene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.13(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   7.425(2)
_cell_length_b                   9.568(3)
_cell_length_c                   14.035(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    163.0(10)
_cell_measurement_theta_max      11.78
_cell_measurement_theta_min      2.58
_cell_volume                     989.4(5)
_diffrn_measured_fraction_theta_full 100
_diffrn_measured_fraction_theta_max 100
_diffrn_measurement_device_type  'Siemens P3/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2530
_diffrn_reflns_theta_full        15
_diffrn_reflns_theta_max         23.58
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       0.0081(17)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.2448P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.093
_reflns_number_observed          1188
_reflns_number_total             1481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1086.cif
_cod_data_source_block           fr1086
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8  H8  S4'
_cod_database_code               2007430
_cod_database_fobs_code          2007430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .86778(11) -.02023(9) -.11826(6) .0290(3) Uani d . 1 . . S
S2 .51317(12) -.03964(9) -.24081(6) .0304(3) Uani d . 1 . . S
S3 .69243(10) .20159(9) .02053(6) .0246(3) Uani d . 1 . . S
S4 .34139(11) .18357(9) -.10221(6) .0256(3) Uani d . 1 . . S
C1 .8481(5) -.1344(4) -.2157(3) .0348(9) Uani d . 1 . . C
H1 .939(7) -.181(5) -.223(3) .075(17) Uiso d . 1 . . H
C2 .6917(6) -.1425(4) -.2697(3) .0355(9) Uani d . 1 . . C
H2 .666(6) -.202(4) -.319(3) .059(14) Uiso d . 1 . . H
C3 .6389(4) .0338(3) -.1377(2) .0218(7) Uani d . 1 . . C
C4 .5682(4) .1261(3) -.0809(2) .0208(7) Uani d . 1 . . C
C5 .5147(4) .3050(3) .0531(2) .0224(7) Uani d . 1 . . C
C6 .3552(4) .2963(3) -.0026(2) .0228(7) Uani d . 1 . . C
C7 .5580(6) .3930(4) .1414(3) .0320(8) Uani d . 1 . . C
H7A .650(7) .343(5) .191(3) .072(15) Uiso d . 1 . . H
H7B .472(8) .386(6) .169(4) .080(19) Uiso d . 1 . . H
H7C .618(7) .464(6) .129(4) .09(2) Uiso d . 1 . . H
C8 .1843(5) .3747(4) .0099(3) .0318(9) Uani d . 1 . . C
H8A .082(8) .330(6) -.001(4) .086(19) Uiso d . 1 . . H
H8B .151(5) .448(4) -.042(3) .048(11) Uiso d . 1 . . H
H8C .196(7) .426(6) .056(4) .09(2) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 .0207(5) .0356(5) .0313(5) .0056(4) .0052(4) .0017(4)
S2 .0303(5) .0343(5) .0256(5) .0003(4) .0000(4) -.0059(4)
S3 .0151(4) .0319(5) .0260(5) .0003(3) -.0009(3) -.0043(3)
S4 .0163(5) .0323(5) .0272(5) .0024(3) -.0015(3) -.0038(4)
C1 .034(2) .035(2) .038(2) .0116(17) .0155(19) .0015(16)
C2 .050(3) .0306(19) .028(2) .0038(18) .0135(18) -.0052(17)
C3 .0187(17) .0251(16) .0219(15) -.0023(14) .0039(13) .0031(14)
C4 .0167(16) .0241(17) .0210(16) -.0025(14) .0005(13) .0024(14)
C5 .0198(18) .0225(17) .0254(18) -.0003(13) .0046(14) .0010(13)
C6 .0181(17) .0233(17) .0278(17) -.0003(13) .0060(14) .0031(13)
C7 .036(2) .031(2) .029(2) -.0036(18) .0068(18) -.0060(16)
C8 .023(2) .032(2) .041(2) .0083(17) .0073(17) -.0020(19)
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'
H H 0.0000 0.0000 '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_publ_flag
C1 S1 C3 94.42(17) yes
C2 S2 C3 94.31(17) yes
C4 S3 C5 96.14(15) yes
C6 S4 C4 95.51(15) yes
C2 C1 S1 118.2(3) yes
C1 C2 S2 118.7(3) yes
C4 C3 S1 122.8(3) no
C4 C3 S2 122.9(3) yes
S1 C3 S2 114.27(17) yes
C3 C4 S3 123.3(3) yes
C3 C4 S4 122.8(3) no
S3 C4 S4 113.89(17) yes
C6 C5 C7 127.0(3) yes
C6 C5 S3 116.9(2) yes
C7 C5 S3 116.1(3) no
C5 C6 C8 126.8(3) yes
C5 C6 S4 117.6(2) yes
C8 C6 S4 115.6(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.743(4) yes
S1 C3 . 1.765(3) yes
S2 C2 . 1.739(4) yes
S2 C3 . 1.767(3) yes
S3 C4 . 1.753(3) yes
S3 C5 . 1.755(3) yes
S4 C6 . 1.758(3) yes
S4 C4 . 1.762(3) yes
C1 C2 . 1.308(5) yes
C3 C4 . 1.340(4) yes
C5 C6 . 1.338(4) yes
C5 C7 . 1.500(5) yes
C6 C8 . 1.503(5) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 126910
2 PubChem 143857
