Synergistic tuning of the optical and electrical performance of AIEgens with a hybridized local and charge-transfer excited state
Zhang, Han; Zeng, Jiajie; Luo, Wenwen; Wu, Haozhong; Zeng, Cheng; Zhang, Kexin; Feng, Weiqiang; Wang, Zhiming; Zhao, Zujin; Tang, Ben Zhong; Journal of Materials Chemistry C 7 (2019) 6359–; doi:10.1039/C9TC01453E

data_7237813
_publ_section_title
;
 Synergistic tuning of the optical and electrical performance of AIEgens
 with a hybridized local and charge-transfer excited state
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6359
_journal_paper_doi               10.1039/C9TC01453E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C47 H32 N2'
_chemical_formula_sum            'C47 H32 N2'
_chemical_formula_weight         624.74
_chemical_name_common
'1-Phenyl-2-(3-(1,2,2-triphenylvinyl)phenyl)-1H-phenanthro [9,10-d]imidazole (mTPI)'
_chemical_name_systematic        mTPI
_chemical_properties_physical    Deliquescent
_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
_audit_update_record
;
2019-03-17 deposited with the CCDC.	2019-04-21 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1200
_cell_measurement_theta_min      2.4570
_cell_volume                     1675.78(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26366
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.372
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
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_refine_diff_density_min         -0.243
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0578P)^2^+0.1555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5240
_reflns_number_total             7192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01453e2.cif
_cod_data_source_block           1
_cod_database_code               7237813
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              26566
_shelx_hkl_checksum              27083