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_7249070
_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 Cl4 N3), 0.07(C3 H7 N O)'
_chemical_formula_sum            'C3.158 H1.965 Cl0.281 N0.281 O0.07'
_chemical_formula_weight         54.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_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                 102.447(4)
_cell_angle_gamma                90
_cell_formula_units_Z            57
_cell_length_a                   14.941(2)
_cell_length_b                   30.117(5)
_cell_length_c                   8.4340(13)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.46
_cell_volume                     3705.9(10)
_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 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_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  0.1456
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            146124
_diffrn_reflns_theta_full        24.7805
_diffrn_reflns_theta_max         24.78
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5618
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1718 before and 0.0958 after correction.
The Ratio of minimum to maximum transmission is 0.7540.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.4025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1610.9271
_refine_diff_density_max         0.4895
_refine_diff_density_min         -0.4786
_refine_diff_density_rms         0.1002
_refine_ls_d_res_high            0.8478
_refine_ls_d_res_low             8.2704
_refine_ls_goodness_of_fit_ref   1.1164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1164
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0698P)^2^+3.3044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1968
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                3487
_reflns_number_total             6342
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ra03283g2.cif
_cod_data_source_block           1111222_a
_cod_original_cell_volume        3706.0(10)
_cod_database_code               7249070
_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.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C018(H018), C01A(H01A), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C3(H3)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c)
;
_olex2_submission_special_instructions 'No special instructions were received'