2,3-Bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene
Zheng, Ning-Juan; Yin, Bing-Zhu; Acta Crystallographica Section E 66 (2010) o3306–; doi:10.1107/S1600536810048580

data_2228485
_publ_section_title
;
 2,3-Bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene
;
_journal_coeditor_code           NG5069
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3306
_journal_paper_doi               10.1107/S1600536810048580
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C8 H8 S6'
_chemical_formula_moiety         'C8 H8 S6'
_chemical_formula_sum            'C8 H8 S6'
_chemical_formula_weight         296.50
_chemical_name_common
;
2,3-Bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene
;
_chemical_name_systematic
;
2-(2H-1,3-dithiol-2-ylidene)-4,5-bis(methylsulfanyl)-2H-1,3-dithiole
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.368(11)
_cell_length_b                   7.703(4)
_cell_length_c                   17.150(8)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.27
_cell_volume                     2425(2)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11301
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.9087
_exptl_absorpt_correction_T_min  0.8808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+2.0438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                2480
_reflns_number_total             2773
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228485
_cod_database_fobs_code          2228485