Time-Resolved Transient Optical and Electron Paramagnetic Resonance Spectroscopic Studies of Electron Donor-Acceptor Thermally Activated Delayed Fluorescence Emitters based on Naphthalene-Phenothiazine Dyads
Ye, Kaiyue; Sukhanov, Andrey; Pang, Yu; Mambetov, Aidar; Li, Minjie; Cao, Liyuan; Zhao, Jianzhang; voronkova, violeta; Peng, Qian; Wan, Yan; Physical Chemistry Chemical Physics  (2024) –; doi:10.1039/D4CP03629H

data_7249649
_publ_section_title
;
 Time-Resolved Transient Optical and Electron Paramagnetic Resonance
 Spectroscopic Studies of Electron Donor-Acceptor Thermally Activated
 Delayed Fluorescence Emitters based on Naphthalene-Phenothiazine Dyads
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D4CP03629H
_journal_year                    2024
_chemical_formula_moiety         'C38 H34 N2 O2 S, C3 H7'
_chemical_formula_sum            'C41 H41 N2 O2 S'
_chemical_formula_weight         625.82
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fqjk8
_audit_creation_date             2023-04-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-04-13 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.649(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.268(5)
_cell_length_b                   16.968(3)
_cell_length_c                   14.422(2)
_cell_measurement_reflns_used    1657
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.40
_cell_volume                     6677.1(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.1340
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25195
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.338
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1147 before and 0.0721 after correction.
The Ratio of minimum to maximum transmission is 0.8694.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00093(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1818
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0835P)^2^+9.7047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.2200
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2902
_reflns_number_total             5907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp03629h2.cif
_cod_data_source_block           o
_cod_database_code               7249649
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C3(H3A,H3B), C41(H41A,
 H41B), C40(H40A,H40B)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C24(H24), C14(H14), C25(H25), C23(H23), C22(H22),
 C13(H13), C29(H29), C34(H34), C27(H27), C37(H37), C12(H12), C28(H28), C30(H30),
  C36(H36), C35(H35)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C39(H39A,H39B,H39C)
;
_shelx_res_checksum              93500
_olex2_submission_special_instructions 'No special instructions were received'