Influence of heteroatoms on the charge mobility of anthracene derivatives
Lijia Yan; Yang Zhao; Hongtao Yu; Zhao Hu; Yaowu He; Aiyuan Li; Osamu Goto; Chaoyi Yan; Ting Chen; Runfeng Chen; Yueh-Lin Loo; Dmitrii F. Perepichka; Hong Meng; Wei Huang; Journal of Materials Chemistry C 4 (2016) 3517–3522; doi:10.1039/C6TC01088A

data_7234679
_publ_section_title
;
 Influence of heteroatoms on the charge mobility of anthracene derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3517
_journal_page_last               3522
_journal_paper_doi               10.1039/C6TC01088A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C28 H22 S2'
_chemical_formula_weight         422.57
_chemical_melting_point          370
_chemical_name_systematic        BSPAnt
_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                92.827(7)
_cell_angle_beta                 96.554(7)
_cell_angle_gamma                90.103(6)
_cell_formula_units_Z            2
_cell_length_a                   6.0345(3)
_cell_length_b                   7.6843(4)
_cell_length_c                   22.6054(16)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      6.80
_cell_volume                     1040.09(11)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r4'
_computing_data_collection       'CrystalClear-SM 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
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_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12839
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.328
_diffrn_reflns_theta_min         6.826
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  0.619
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0952
_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^)+(0.1554P)^2^+1.6342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2718
_refine_ls_wR_factor_ref         0.2984
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2615
_reflns_number_total             3633
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-3517.cif
_cod_data_source_block           1
_cod_database_code               7234679
_shelx_estimated_absorpt_t_min   0.646
_shelx_estimated_absorpt_t_max   0.795
_shelxl_version_number           2014-3
_shelx_res_checksum              22031
_shelx_hkl_checksum              47734