Isomeric indacenedibenzothiophenes: synthesis, photoelectric properties and ambipolar semiconductivity
Longbin Ren; Chunming Liu; Zhaohui Wang; Xiaozhang Zhu; Journal of Materials Chemistry C 4 (2016) 5202–5206; doi:10.1039/C6TC01808D

data_7234823
_publ_section_title
;
 Isomeric indacenedibenzothiophenes: synthesis, photoelectric properties
 and ambipolar semiconductivity
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5202
_journal_page_last               5206
_journal_paper_doi               10.1039/C6TC01808D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C46 H52 S2 Si2'
_chemical_formula_sum            'C46 H52 S2 Si2'
_chemical_formula_weight         725.17
_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
_cell_angle_alpha                106.171(10)
_cell_angle_beta                 106.915(8)
_cell_angle_gamma                99.301(3)
_cell_formula_units_Z            1
_cell_length_a                   8.07(5)
_cell_length_b                   11.393(7)
_cell_length_c                   12.568(7)
_cell_measurement_reflns_used    3223
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4685
_cell_measurement_theta_min      1.8042
_cell_volume                     1024(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
'XS (Sheldrick, 2008)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0400
_diffrn_orient_matrix_UB_12      0.1159
_diffrn_orient_matrix_UB_13      0.0547
_diffrn_orient_matrix_UB_21      -0.0617
_diffrn_orient_matrix_UB_22      0.0368
_diffrn_orient_matrix_UB_23      -0.0617
_diffrn_orient_matrix_UB_31      -0.0825
_diffrn_orient_matrix_UB_32      -0.0070
_diffrn_orient_matrix_UB_33      0.0315
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9184
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1151
_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^)+(0.0298P)^2^+2.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2133
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3175
_reflns_number_total             4649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-5202.cif
_cod_data_source_block           sa3122
_cod_original_cell_volume        1025(6)
_cod_database_code               7234823
_diffrn_number_total             4652
_shelx_res_checksum              99405
_shelx_hkl_checksum              83539