Thermal switches between delayed fluorescence and persistent phosphorescence based on a keto-BODIPY electron acceptor.
Liu, Hui; Xue, Jiaying; Wang, Sisi; Wu, Fan; Zhao, Yue; Shen, Zhen; Organic & biomolecular chemistry 19 (2021) 2030–2037; doi:10.1039/d0ob02390f

data_7157877
_publ_section_title
;
 Thermal switches between delayed fluorescence and persistent
 phosphorescence based on a keto-BODIPY electron acceptor.
;
_journal_issue                   9
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2030
_journal_page_last               2037
_journal_paper_doi               10.1039/d0ob02390f
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C37 H22 B F2 N5 O'
_chemical_formula_sum            'C37 H22 B F2 N5 O'
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_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
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   11.5861(3)
_cell_length_c                   18.6719(5)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    193(2)
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_cell_measurement_theta_min      2.94
_cell_volume                     5663.3(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193.01
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_h_min       -32
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20966
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         53.883
_diffrn_reflns_theta_min         2.937
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.3012
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_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0954 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.7563.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.14
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_refine_diff_density_max         0.229
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0399
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+3.8714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3969
_reflns_number_total             5159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob02390f2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7157877--7157878.cif.'
_cod_database_code               7157877
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.933
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C27(H27),
  C30(H30), C33(H33), C34(H34), C35(H35), C36(H36)
;
_shelx_res_checksum              53848
_olex2_submission_special_instructions 'No special instructions were received'