Effect of Monofluoro Substitution on the Optoelectronic Properties of Benzo[c][1,2,5]thiadiazole Based Organic Semiconductors
Zhong, Wenkai; Liang, Junfei; Hu, Shuzhi; Jiang, Xiao-Fang; Ying, Lei; Huang, Fei; Yang, Wei; Cao, Yong; Macromolecules 49 (2016) 5806–; doi:10.1021/acs.macromol.6b00185

data_1554160
_publ_section_title
;
 Effect of Monofluoro Substitution on the Optoelectronic Properties of
 Benzo[c][1,2,5]thiadiazole Based Organic Semiconductors
;
_journal_issue                   16
_journal_name_full               Macromolecules
_journal_page_first              5806
_journal_paper_doi               10.1021/acs.macromol.6b00185
_journal_volume                  49
_journal_year                    2016
_chemical_formula_sum            'C36 H26 F N2 S'
_chemical_formula_weight         537.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.00(3)
_cell_angle_beta                 93.00(3)
_cell_angle_gamma                106.60(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9800(18)
_cell_length_b                   12.150(2)
_cell_length_c                   13.670(3)
_cell_measurement_reflns_used    5797
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      6.05
_cell_volume                     1367.7(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10573
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         3.025
_diffrn_source                   graphite
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3709
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1468
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0906P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2087
_reflns_number_total             4737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma6b00185_si_003.cif
_cod_data_source_block           011
_cod_original_cell_volume        1367.7(5)
_cod_database_code               1554160
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              64120
_shelx_hkl_checksum              61593