Benzothienobenzothiophene-Based Molecular Conductors: High Conductivity, Large Thermoelectric Power Factor, and One-Dimensional Instability.
Kiyota, Yasuhiro; Kadoya, Tomofumi; Yamamoto, Kaoru; Iijima, Kodai; Higashino, Toshiki; Kawamoto, Tadashi; Takimiya, Kazuo; Mori, Takehiko; Journal of the American Chemical Society 138 (2016) 3920–3925; doi:10.1021/jacs.6b01213

data_4130198
_publ_section_title
;
 Benzothienobenzothiophene-Based Molecular Conductors: High Conductivity,
 Large Thermoelectric Power Factor, and One-Dimensional Instability.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3920
_journal_page_last               3925
_journal_paper_doi               10.1021/jacs.6b01213
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C28 H16 F6 S4 Ta'
_chemical_formula_sum            'C28 H16 F6 S4 Ta'
_chemical_formula_weight         775.61
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.763(3)
_cell_length_b                   13.763(3)
_cell_length_c                   6.746(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.81
_cell_measurement_theta_min      14.09
_cell_volume                     1277.8(9)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        WinAFC
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1471
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_standards_decay_%        -1.132
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             750.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.220
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  89 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.96(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0817P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                707
_reflns_number_total             1169
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja6b01213_si_009.cif
_cod_data_source_block
;
;
_cod_original_cell_volume        1277.9(8)
_cod_database_code               4130198