Regulating through-space charge transfer interactions in donor-acceptor MOFs for thermally activated delayed fluorescence and X-ray scintillators.
Yan, Xinyue; Song, Shi-Yu; Liang, Shicong; Liu, Kai-Kai; Liu, Xiao-Ting; Lu, Chao; Chemical science 16 (2025) 16770–16779; doi:10.1039/d5sc02235e

data_1575399
_publ_section_title
;
 Regulating through-space charge transfer interactions in donor-acceptor
 MOFs for thermally activated delayed fluorescence and X-ray
 scintillators.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              16770
_journal_page_last               16779
_journal_paper_doi               10.1039/d5sc02235e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C64 H44 Cd2 N12 O10, 2(C20 H12)'
_chemical_formula_sum            'C104 H68 Cd2 N12 O10'
_chemical_formula_weight         1870.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-12-28 deposited with the CCDC.	2025-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                84.5500(10)
_cell_angle_beta                 89.8370(10)
_cell_angle_gamma                79.4110(10)
_cell_formula_units_Z            2
_cell_length_a                   11.23210(10)
_cell_length_b                   18.6009(2)
_cell_length_c                   21.5863(2)
_cell_measurement_reflns_used    35126
_cell_measurement_temperature    99.95(16)
_cell_measurement_theta_max      76.0290
_cell_measurement_theta_min      2.0710
_cell_volume                     4412.63(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     38.00 111.00   0.50    0.51    --  106.68-125.00-180.00  146
  2  \w     43.00  81.00   0.50    0.51    --  106.68-125.00 -30.00   76
  3  \w     59.00 108.00   0.50    0.51    --  106.68-125.00   0.00   98
  4  \w     49.00  74.00   0.50    0.51    --  106.68-125.00  60.00   50
  5  \w     52.00  79.00   0.50    0.51    --  106.68 -95.00 150.00   54
  6  \w     73.00 104.00   0.50    0.51    --  106.68 -95.00  90.00   62
  7  \w     59.00  85.00   0.50    0.51    --  106.68-125.00  30.00   52
  8  \w     57.00  87.00   0.50    0.51    --  106.68 -85.00-159.00   60
  9  \w    -15.00  71.00   0.50    0.13    --   47.51 -85.00-159.00  172
 10  \w    -25.00  28.00   0.50    0.13    --   47.51 -19.00 -90.00  106
 11  \w    -24.00  25.00   0.50    0.13    --   47.51 -19.00  30.00   98
 12  \w     34.00  66.00   0.50    0.51    --  106.68 -61.00  90.00   64
 13  \w     45.00  74.00   0.50    0.51    --  106.68 -61.00 120.00   58
 14  \w    104.00 178.00   0.50    0.51    --  106.68  45.00  90.00  148
 15  \w     87.00 148.00   0.50    0.51    --  106.68  85.00 -40.00  122
 16  \w    153.00 178.00   0.50    0.51    --  106.68  85.00 -40.00   50
 17  \w     80.00 160.00   0.50    0.51    --  106.68 125.00 150.00  160
 18  \w    -36.00  14.00   0.50    0.13    --  -47.51  38.00 -90.00  100
 19  \w    -17.00  10.00   0.50    0.13    --  -47.51  19.00 -30.00   54
 20  \w    -15.00  12.00   0.50    0.13    --  -47.51  19.00 -60.00   54
 21  \w    -19.00  17.00   0.50    0.13    --  -47.51  19.00-120.00   72
 22  \w    -21.00  28.00   0.50    0.13    --  -47.51  19.00  60.00   98
 23  \w    -68.00 -32.00   0.50    0.51    -- -104.50  61.00  30.00   72
 24  \w    -67.00 -35.00   0.50    0.51    -- -104.50  61.00 120.00   64
 25  \w    -64.00 -39.00   0.50    0.51    -- -104.50  61.00 -60.00   50
 26  \w   -163.00-138.00   0.50    0.51    -- -104.50   0.00-180.00   50
 27  \w    -80.00 -45.00   0.50    0.51    -- -104.50   0.00-180.00   70
 28  \w   -106.00 -81.00   0.50    0.51    -- -104.50  85.00 -40.00   50
 29  \w   -128.00 -33.00   0.50    0.51    -- -104.50 150.00-166.47  190
 30  \w   -122.00 -61.00   0.50    0.51    -- -104.50 139.00 -99.66  122
 31  \w    -67.00  19.00   0.50    0.13    --  -47.51  85.00 -40.00  172
 32  \w   -126.00 -32.00   0.50    0.51    -- -104.50 146.00   7.70  188
 33  \w   -106.00 -47.00   0.50    0.51    -- -104.50 108.00  26.48  118
 34  \w    -91.00 -39.00   0.50    0.51    -- -104.50 109.00  73.32  104
 35  \w   -108.00 -41.00   0.50    0.51    -- -104.50 111.00 177.50  134
 36  \w   -174.00-101.00   0.50    0.51    -- -104.50 -15.00 120.00  146
 37  \w   -133.00 -85.00   0.50    0.51    -- -104.50 -95.00 -90.00   96
 38  \w   -168.00-139.00   0.50    0.51    -- -104.50 -95.00 -90.00   58
 39  \w   -159.00-133.00   0.50    0.51    -- -104.50 -95.00 -60.00   52
 40  \w   -173.00 -80.00   0.50    0.51    -- -104.50 -85.00-159.00  186
 41  \w   -158.00-128.00   0.50    0.51    -- -104.50 -45.00 -30.00   60
 42  \w   -171.00 -75.00   0.50    0.51    -- -104.50-125.00  90.00  192
 43  \w   -113.00 -32.00   0.50    0.13    --  -47.51 -77.00 150.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0001026000
_diffrn_orient_matrix_UB_12      -0.0806080000
_diffrn_orient_matrix_UB_13      -0.0111097000
_diffrn_orient_matrix_UB_21      -0.0685751000
_diffrn_orient_matrix_UB_22      0.0256156000
_diffrn_orient_matrix_UB_23      -0.0622139000
_diffrn_orient_matrix_UB_31      0.1215370000
_diffrn_orient_matrix_UB_32      -0.0033939000
_diffrn_orient_matrix_UB_33      -0.0338652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            61906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.703
_diffrn_reflns_theta_min         2.428
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.029
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         17884
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+21.8533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16186
_reflns_number_total             17884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02235e2.cif
_cod_data_source_block           4_auto_sq
_cod_depositor_comments
'Adding full bibliography for 1575397--1575399.cif.'
_cod_database_code               1575399
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.809
_shelx_estimated_absorpt_t_min   0.809
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
C85 \\sim C88 \\sim C89: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C76) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C104) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O7(0.5) O8(0.5) O9(0.5) O10(0.5) C40(0.5) C41(0.5) C42(0.5)
 H42(0.5) C43(0.5) H43(0.5) C44(0.5) C45(0.5) H45(0.5) C46(0.5) H46(0.5)
 C47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5) C50(0.5) C51(0.5) H51(0.5)
 C52(0.5) H52(0.5) C53(0.5)
4.a Riding coordinates:
 O11(H11A,H11B)
4.b Rotating group:
 O12(H12A,H12B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
 C39(H39), C54(H54), C55(H55), C57(H57), C58(H58), C63(H63), C64(H64), C65(H65),
  C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C93(H93), C94(H94),
 C95(H95), C98(H98), C99(H99), C100(H100), C103(H103), C104(H104), C105(H105),
 C108(H108), C109(H109), C110(H110), C42(H42), C43(H43), C45(H45), C46(H46),
 C48(H48), C49(H49), C51(H51), C52(H52), C75(H75), C73(H73), C74(H74), C78(H78),
  C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C88(H88), C89(H89), C90(H90)
4.d Fitted hexagon refined as free rotating group:
 N10(C59,N8,C60,N9,C61), C75(C76,C77,C72,C73,C74), C87(C86,C88,C89,C90,C91)
;
_shelx_res_checksum              28690
_shelx_fab_checksum              76517
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.555
_oxdiff_exptl_absorpt_empirical_full_min 0.505