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_1575398
_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, 2(C12 H6)'
_chemical_formula_sum            'C56 H34 Cd N6 O5'
_chemical_formula_weight         983.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.3500(3)
_cell_length_b                   11.02370(10)
_cell_length_c                   29.4404(3)
_cell_measurement_reflns_used    9471
_cell_measurement_temperature    298.68(10)
_cell_measurement_theta_max      73.2060
_cell_measurement_theta_min      4.2980
_cell_volume                     8876.23(16)
_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)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.68(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.974
_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     -5.00  46.00   0.50    0.50    --    0.00  57.00 -30.00  102
  2  \w    -30.00  24.00   0.50    0.50    --    0.00  38.00  60.00  108
  3  \w     55.00  80.00   0.50    0.50    --    0.00  57.00 -30.00   50
  4  \w     89.00 115.00   0.50    4.58    --   98.20  45.00  60.00   52
  5  \w     17.00 128.00   0.50    4.58    --   98.20 -30.00-120.00  222
  6  \w    121.00 152.00   0.50    4.58    --   98.20  45.00  60.00   62
  7  \w     51.00 114.00   0.50    4.58    --   98.20 -45.00 -90.00  126
  8  \w     11.00 135.00   0.50    4.58    --   98.20 -77.00 150.00  248
;
_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      0.0448973000
_diffrn_orient_matrix_UB_12      -0.0839480000
_diffrn_orient_matrix_UB_13      -0.0027643000
_diffrn_orient_matrix_UB_21      -0.0086403000
_diffrn_orient_matrix_UB_22      -0.0400783000
_diffrn_orient_matrix_UB_23      0.0494837000
_diffrn_orient_matrix_UB_31      -0.0328688000
_diffrn_orient_matrix_UB_32      -0.1043238000
_diffrn_orient_matrix_UB_33      -0.0168143000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13779
_diffrn_reflns_point_group_measured_fraction_full 0.724
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.382
_diffrn_reflns_theta_min         4.324
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92245
_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_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.480(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         6361
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0620P)^2^+34.9456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1270
_reflns_Friedel_coverage         0.402
_reflns_Friedel_fraction_full    0.441
_reflns_Friedel_fraction_max     0.409
_reflns_number_gt                6195
_reflns_number_total             6361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02235e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1575397--1575399.cif.'
_cod_database_code               1575398
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.503
_shelx_estimated_absorpt_t_min   0.443
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.520(15)
 0.480(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 C51-C54 \\sim C54-C57
 with sigma of 0.02
 C52-C49 \\sim C49-C56
 with sigma of 0.02
 C54-C55 \\sim C55-C56
 with sigma of 0.02
 C51-C49 \\sim C49-C55
 with sigma of 0.02
 C52-C54 \\sim C54-C62
 with sigma of 0.02
4. Rigid bond restraints
 C43, C49, C54, C48, C49, C50
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C58 \\sim C59 \\sim
C60 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim
C44 \\sim C45 \\sim C46: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3.8A
Uanis(C33) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C51) \\sim Ueq,
Uanis(C58) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C54)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
6. Others
 Fixed Sof: C61(0.5)
7.a Rotating group:
 O5(H5A,H5B)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C33(H33), C34(H34), C52(H52), C53(H53), C55(H55),
 C56(H56), C58(H58), C59(H59), C38(H38), C39(H39), C41(H41), C42(H42), C44(H44),
  C45(H45)
7.c Fitted hexagon refined as free rotating group:
 C51(C52,C53,C54,C49,C50), C62(C57,C58,C59,C60,C61)
;
_shelx_res_checksum              83351
_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.872