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_1575397
_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         'C32 H22 Cd N6 O5, C18 H12'
_chemical_formula_sum            'C50 H34 Cd N6 O5'
_chemical_formula_weight         911.23
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-12-10
_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                90
_cell_angle_beta                 104.8509(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.14702(14)
_cell_length_b                   26.9656(2)
_cell_length_c                   9.27142(9)
_cell_measurement_reflns_used    13909
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      73.0460
_cell_measurement_theta_min      5.1730
_cell_volume                     3902.06(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_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    -37.00   1.00   0.50    0.50    --    0.00  82.00  30.00   76
  2  \w     24.00  89.00   0.50    0.50    --    0.00  82.00  30.00  130
  3  \w    -89.00 -41.00   0.50    0.50    --    0.00 -38.00-180.00   96
  4  \w    147.00 175.00   0.50    0.50    --   98.20  45.00  60.00   56
  5  \w    110.00 188.00   0.50    0.50    --   98.20  45.00  30.00  156
  6  \w     10.00 130.00   0.50    0.50    --   98.20 -61.00   0.00  240
  7  \w     96.00 175.00   0.50    0.50    --   98.20  45.00  90.00  158
  8  \w     42.00 114.00   0.50    0.50    --   98.20 -61.00-120.00  144
  9  \w     10.00 127.00   0.50    0.50    --   98.20 -45.00-150.00  234
 10  \w     24.00  66.00   0.50    0.50    --   98.20 -45.00  30.00   84
 11  \w     69.00  94.00   0.50    0.50    --   98.20 -45.00  30.00   50
 12  \w      9.00  37.00   0.50    0.50    --   98.20 -77.00 150.00   56
 13  \w     92.00 118.00   0.50    0.50    --   98.20 -77.00 150.00   52
 14  \w     72.00 115.00   0.50    0.50    --   98.20  45.00  60.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0434905000
_diffrn_orient_matrix_UB_12      0.0314252000
_diffrn_orient_matrix_UB_13      0.1372077000
_diffrn_orient_matrix_UB_21      -0.0822837000
_diffrn_orient_matrix_UB_22      0.0310306000
_diffrn_orient_matrix_UB_23      -0.0207630000
_diffrn_orient_matrix_UB_31      -0.0328433000
_diffrn_orient_matrix_UB_32      -0.0362431000
_diffrn_orient_matrix_UB_33      0.1014621000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.494
_diffrn_reflns_theta_min         4.333
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.979
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+2.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7246
_reflns_number_total             7676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02235e2.cif
_cod_data_source_block           20171007-18
_cod_depositor_comments
'Adding full bibliography for 1575397--1575399.cif.'
_cod_database_code               1575397
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.421
_shelx_estimated_absorpt_t_min   0.369
_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, All C(H,H) groups
2. Restrained distances
 O5-H5A = O5-H5B
 0.85 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36),
 C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48),
  C49(H49)
;
_shelx_res_checksum              60373
_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 1.376
_oxdiff_exptl_absorpt_empirical_full_min 0.863