3,4-Dimethyltetrathiafulvalene
Uzelmeier, Calvin E.; Fourmigué, Marc; Dunbar, Kim R.; Acta Crystallographica Section C 54 (1998) 1047–1049; doi:10.1107/S0108270198000894

data_2007430
_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