Multi-resonance emitters with room-temperature phosphorescence in amorphous state and excited by visible light.
Du, Baoyun; Wu, Yuliang; Wang, Xingdong; Tian, Hongkun; Shao, Shiyang; Wang, Lixiang; Chemical science 15 (2024) 19432–19442; doi:10.1039/d4sc05383d

data_1572931
_publ_section_title
;
 Multi-resonance emitters with room-temperature phosphorescence in
 amorphous state and excited by visible light.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19432
_journal_page_last               19442
_journal_paper_doi               10.1039/d4sc05383d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C22 H11 B S4'
_chemical_formula_weight         414.36
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.031(3)
_cell_angle_gamma                90
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_cell_length_c                   28.452(3)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      1.37
_cell_volume                     1725.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_av_R_equivalents  0.0456
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_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        24.670
_diffrn_reflns_theta_max         24.670
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_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             848
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_exptl_crystal_size_mid          0.190
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_refine_diff_density_max         2.529
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_refine_diff_density_rms         0.159
_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         2891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0969
_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^)+(0.1479P)^2^+14.0448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2540
_reflns_number_total             2891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05383d4.cif
_cod_data_source_block           D6
_cod_depositor_comments
'Adding full bibliography for 1572931--1572936.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572931
_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.936
_shelx_res_checksum              36905
_shelx_hkl_checksum              85790