Hybridization of short-range and long-range charge transfer boosts room-temperature phosphorescence performance
Li, Tian-Miao; Hu, Li-Yuan; Zou, Xin; Wang, Jun-Yi; Ni, Sheng; Liu, Lei; Xiao, Xunwen; Luo, Xu-Feng; RSC Advances 14 (2024) 22763–22768; doi:10.1039/D4RA03283G

data_7249071
_publ_section_title
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 Hybridization of short-range and long-range charge transfer boosts
 room-temperature phosphorescence performance
;
_journal_issue                   31
_journal_name_full               'RSC Advances'
_journal_page_first              22763
_journal_page_last               22768
_journal_paper_doi               10.1039/D4RA03283G
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '0.07(C42 H21 Br4 N3)'
_chemical_formula_sum            'C2.847 H1.424 Br0.271 N0.203'
_chemical_formula_weight         60.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-03-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                103.425(9)
_cell_formula_units_Z            59
_cell_length_a                   8.565(3)
_cell_length_b                   15.216(6)
_cell_length_c                   30.113(11)
_cell_measurement_reflns_used    3613
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.45
_cell_volume                     3817(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.7436
_diffrn_reflns_av_unetI/netI     0.4573
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            106403
_diffrn_reflns_theta_full        25.0272
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.249
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1684 before and 0.1000 after correction.
The Ratio of minimum to maximum transmission is 0.6269.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.5438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1732.3051
_refine_diff_density_max         1.6472
_refine_diff_density_min         -1.7879
_refine_diff_density_rms         0.4047
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             10.0375
_refine_ls_goodness_of_fit_ref   0.9919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9919
_refine_ls_R_factor_all          0.3125
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.2066
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                3609
_reflns_number_total             13464
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ra03283g2.cif
_cod_data_source_block           2222_a
_cod_database_code               7249071
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00O(H00O), C00R(H00R), C00T(H00T), C014(H014), C019(H019),
 C01A(H01A), C01B(H01B), C01D(H01D), C01J(H01J), C01K(H01K), C01L(H01L),
 C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C021(H021),
 C022(H022), C025(H025), C027(H027), C029(H029), C02A(H02A), C02B(H02B),
 C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G), C02H(H02H),
 C02K(H02K), C02M(H02M), C02P(H02P), C02S(H02S), C02T(H02T), C02U(H02U)
;
_olex2_submission_special_instructions 'No special instructions were received'