Color-Tunable Delayed Fluorescence and Efficient Spin–Orbit Charge Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy Triads Employing the Sequential Electron Transfer Approach
Mahmood, Zafar; Taddei, Maria; Rehmat, Noreen; Bussotti, Laura; Doria, Sandra; Guan, Qinglin; Ji, Shaomin; Zhao, Jianzhang; Di Donato, Mariangela; Huo, Yanping; Xing, Yong Heng; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.9b11687

data_1557569
_publ_section_title
;
 Color-Tunable Delayed Fluorescence and Efficient Spin--Orbit Charge
 Transfer Intersystem Crossing in Compact Carbazole-Anthracene-Bodipy
 Triads Employing the Sequential Electron Transfer Approach
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.9b11687
_journal_year                    2020
_chemical_formula_sum            'C27 H23 B F2 N2'
_chemical_formula_weight         424.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 97.143(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7132(19)
_cell_length_b                   20.895(3)
_cell_length_c                   7.2659(9)
_cell_measurement_reflns_used    1737
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.79
_cell_volume                     2216.4(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7034
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         1.702
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.9553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0044(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0758P)^2^+0.6621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1516
_reflns_number_total             2710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b11687_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557569
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              749
_shelx_hkl_checksum              82829