Dithienylbenzobis(thiadiazole) based organic semiconductors with low LUMO levels and narrow energy gaps
Kono, Takahiro; Kumaki, Daisuke; Nishida, Jun-ichi; Tokito, Shizuo; Yamashita, Yoshiro; Chemical Communications 46 (2010) 3265–3267; doi:10.1039/b925151k

data_7105493
_publ_section_title
;
 Dithienylbenzobis(thiadiazole) based organic semiconductors with low
 LUMO levels and narrow energy gaps
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              3265
_journal_page_last               3267
_journal_paper_doi               10.1039/b925151k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C22 H10 N4 S4 '
_chemical_formula_sum            'C22 H10 N4 S4'
_chemical_formula_weight         458.59
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.0940(3)
_cell_length_b                   13.9197(5)
_cell_length_c                   18.7501(9)
_cell_measurement_reflns_used    14740
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1851.50(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18100
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.56
_refine_diff_density_min         -0.60
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1805 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.03(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4238
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0809P)^2^+1.8025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3516
_reflns_number_total             4238
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b925151k.txt
_cod_data_source_block           compd2
_cod_original_cell_volume        1851.49(14)
_cod_original_formula_sum        'C22 H10 N4 S4 '
_cod_database_code               7105493