Methylthionated benzo[1,2-b:4,5-b′]dithiophenes: a model study to control packing structures and molecular orientation in thienoacene-based organic semiconductors
Wang, Chengyuan; Nakamura, Hiroshi; Sugino, Hiroyoshi; Takimiya, Kazuo; Chem. Commun.  (2017) –; doi:10.1039/C7CC04998F

data_7120569
_publ_section_title
;
 Methylthionated benzo[1,2-b:4,5-b&#x2032;]dithiophenes: a model study to
 control packing structures and molecular orientation in thienoacene-based
 organic semiconductors
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04998F
_journal_year                    2017
_chemical_formula_moiety         'C12 H10 S4'
_chemical_formula_sum            'C12 H10 S4'
_chemical_formula_weight         282.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-06-27 deposited with the CCDC.
2017-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.3620(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.37267(18)
_cell_length_b                   13.9725(3)
_cell_length_c                   5.34146(12)
_cell_measurement_reflns_used    5660
_cell_measurement_temperature    98
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      3.17
_cell_volume                     616.56(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      98
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.210
_diffrn_reflns_theta_min         5.355
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.797
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             292.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.0165(17)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0659P)^2^+0.0625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1028
_reflns_number_total             1126
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7cc04998f2.cif
_cod_data_source_block           160316-anti-MeS-BDT
_cod_database_code               7120569
_shelx_res_checksum              55446