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_1557568
_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            'C46 H37 B Cl2 F2 N3 O0.5'
_chemical_formula_weight         759.49
_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   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                84.9880(10)
_cell_angle_beta                 86.2700(10)
_cell_angle_gamma                80.9230(10)
_cell_formula_units_Z            4
_cell_length_a                   14.2619(8)
_cell_length_b                   14.8156(8)
_cell_length_c                   18.7795(10)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.16
_cell_volume                     3898.1(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.903
_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  0.1803
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81347
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.160
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.216
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.905
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0096(19)
_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   1.289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         16233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.1185
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3481
_refine_ls_wR_factor_ref         0.3961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8671
_reflns_number_total             16233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b11687_si_003.cif
_cod_data_source_block           x
_cod_depositor_comments
;

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H74 B2 Cl4 F4 N6 O'
_cod_original_formula_weight         1518.99
_cod_original_formula_units_Z            2
_cod_database_code               1557568
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              32139
_shelx_hkl_checksum              10393