Thermally activated delayed fluorescence with dual-emission and pressure-induced bidirectional shifting: cooperative effects of intramolecular and intermolecular energy transfer.
Zhao, Chenyue; Ding, Zhipeng; Zhang, Yibin; Ni, Zhigang; Li, Shijun; Gong, Shaolong; Zou, Bo; Wang, Kai; Yu, Ling; Chemical science 14 (2023) 1089–1096; doi:10.1039/d2sc05792a

data_1568175
_publ_section_title
;
 Thermally activated delayed fluorescence with dual-emission and
 pressure-induced bidirectional shifting: cooperative effects of
 intramolecular and intermolecular energy transfer.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1089
_journal_page_last               1096
_journal_paper_doi               10.1039/d2sc05792a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C46 H34 F N O2 S'
_chemical_formula_sum            'C46 H34 F N O2 S'
_chemical_formula_weight         683.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-07 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.036(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1805(3)
_cell_length_b                   16.2254(5)
_cell_length_c                   25.9415(10)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.61
_cell_volume                     3443.3(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'zju Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41959
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.511
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1672 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.9235.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+1.9167P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5325
_reflns_number_total             6296
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc05792a2.cif
_cod_data_source_block           mo_211118_zcy_4_0m
_cod_depositor_comments
'Adding full bibliography for 1568175--1568176.cif.'
_cod_database_code               1568175
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C26, C27, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C40(H40), C39(H39), C18(H18), C4(H4), C46(H46), C20(H20),
 C17(H17), C21(H21), C42(H42), C24(H24), C45(H45), C43(H43), C3(H3), C10(H10),
 C12(H12), C13(H13), C25(H25), C2(H2), C1(H1), C11(H11), C27(H27), C26(H26),
 C31(H31), C34(H34), C33(H33), C32(H32)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              5971
_shelx_hkl_checksum              83938
_olex2_submission_special_instructions 'No special instructions were received'