Halogen-induced internal heavy-atom effect shortening the emissive lifetime and improving the fluorescence efficiency of thermally activated delayed fluorescence emitters
Xiang, Yepeng; Zhao, Yongbiao; Xu, Nan; Gong, Shaolong; Ni, Fan; Wu, Kailong; Luo, Jiajia; Xie, Guohua; Lu, Zheng-Hong; Yang, Chuluo; Journal of Materials Chemistry C 5 (2017) 12204–; doi:10.1039/C7TC04181K

data_7236954
_publ_section_title
;
 Halogen-induced internal heavy-atom effect shortening the emissive
 lifetime and improving the fluorescence efficiency of thermally activated
 delayed fluorescence emitters
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12204
_journal_paper_doi               10.1039/C7TC04181K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C81 H52 Cl4 N8 O4'
_chemical_formula_weight         1343.10
_chemical_name_systematic        ClPPM
_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
;
2017-03-15 deposited with the CCDC.
2017-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                67.580(2)
_cell_angle_beta                 83.551(2)
_cell_angle_gamma                88.048(2)
_cell_formula_units_Z            1
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_cell_length_c                   15.1975(11)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.26
_cell_volume                     1633.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10665
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.143
_diffrn_reflns_theta_max         25.143
_diffrn_reflns_theta_min         1.458
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0756
_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^)+(0.1757P)^2^+1.0691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2584
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4251
_reflns_number_total             5808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04181k2.cif
_cod_data_source_block           1_a
_cod_database_code               7236954
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              14430
_shelx_hkl_checksum              56549