A TADF sensitizer moiety decorated MR emitter for enhancing spin-flip and anti-ACQ.
Wang, Xingtian; Chen, Jianxing; Ni, Songqian; Hu, Yu; Dai, Haorun; Xiao, Zezhu; Zhu, Weiguo; Chou, Pi-Tai; Wu, Xiugang; Chemical science 17 (2026) 6702–6709; doi:10.1039/d5sc08829a

data_1576437
_publ_section_title
;
 A TADF sensitizer moiety decorated MR emitter for enhancing spin-flip and
 anti-ACQ.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6702
_journal_page_last               6709
_journal_paper_doi               10.1039/d5sc08829a
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety
'C133 H144 B N7, 0.5[], 0.5[], 0.5[], 1.5[], 0.5[], 0.5[]'
_chemical_formula_sum            'C133 H144 B N7'
_chemical_formula_weight         1851.35
_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   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2p8rmc
_audit_creation_date             2024-12-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-18 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                103.529(2)
_cell_angle_beta                 98.747(3)
_cell_angle_gamma                105.155(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1966(6)
_cell_length_b                   18.2589(8)
_cell_length_c                   27.0023(12)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      60.828
_cell_measurement_theta_min      2.618
_cell_volume                     6396.7(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41995
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        63.630
_diffrn_reflns_theta_max         63.630
_diffrn_reflns_theta_min         2.617
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.5272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1427 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.7007.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         20371
_refine_ls_number_restraints     3458
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.1014
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1611P)^2^+1.2874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2718
_refine_ls_wR_factor_ref         0.3057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11177
_reflns_number_total             20371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08829a2.cif
_cod_data_source_block           wxg2_0m_sq_sq
_cod_depositor_comments          'Adding full bibliography for 1576437.cif.'
_cod_database_code               1576437
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C95-C98
 2.5 with sigma of 0.02
 C152-C153
 2.5 with sigma of 0.02
 C153-C151
 2.5 with sigma of 0.02
 C152-C151
 2.5 with sigma of 0.02
 C151-C149
 2.56 with sigma of 0.02
 C152-C149
 2.56 with sigma of 0.02
 C153-C149
 2.56 with sigma of 0.02
 C122-C120 \\sim C123-C120 \\sim C116-C117 \\sim C118-C116 \\sim C119-C116
\\sim C130-C135 \\sim C121-
 C120
 with sigma of 0.02
 C117-C118 \\sim C123-C122 \\sim C142-C141
 with sigma of 0.02
 C121-C122 \\sim C142-C141
 with sigma of 0.02
 C151-C152 \\sim C64-C65
 with sigma of 0.02
 C60-C59 \\sim C61-C60
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C120, C121, C123, C122, C117, C116, C119, C118
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C63, C66, C64, C65, C146, C151, C152, C153
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C83, C84, C86, C85, C144, C150, C145
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C120 \\sim C121 \\sim C123 \\sim C122 \\sim C117 \\sim C116 \\sim C119 \\sim
C118: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within
2A
C59 \\sim C149 \\sim C60 \\sim C63 \\sim C66 \\sim C64 \\sim C65 \\sim C146
\\sim C151 \\sim C152 \\sim C153: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C83 \\sim C84 \\sim C86 \\sim C85 \\sim C144 \\sim C150 \\sim C145: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C144) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=1-FVAR(1)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(1)
 Sof(C117)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C116)=Sof(C119)=Sof(H11P)=
 Sof(H11Q)=Sof(H11R)=Sof(C118)=Sof(H11S)=Sof(H11T)=Sof(H11U)=1-FVAR(2)
 Sof(C120)=Sof(C121)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C123)=Sof(H12G)=
 Sof(H12H)=Sof(H12I)=Sof(C122)=Sof(H12J)=Sof(H12K)=Sof(H12L)=FVAR(2)
 Sof(H59A)=Sof(C149)=Sof(C147)=Sof(H147)=Sof(C148)=Sof(H148)=Sof(C146)=
 Sof(C151)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C152)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C153)=Sof(H15G)=Sof(H15H)=Sof(H15I)=1-FVAR(3)
 Sof(H59)=Sof(C60)=Sof(C62)=Sof(H62)=Sof(C61)=Sof(H61)=Sof(C63)=Sof(C66)=
 Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=
 Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(3)
 Fixed Sof: C84(0.5) H84A(0.5) H84B(0.5) H84C(0.5) C86(0.5) H86A(0.5)
 H86B(0.5) H86C(0.5) C85(0.5) H85A(0.5) H85B(0.5) H85C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C144(0.5) H14J(0.5)
 H14K(0.5) H14L(0.5) C150(0.5) H15J(0.5) H15K(0.5) H15L(0.5) C145(0.5)
 H14M(0.5) H14N(0.5) H14O(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C47(H47), C109(H109), C36(H36), C39(H39), C108(H108), C51(H51), C29(H29),
 C72(H72), C5(H5), C100(H100), C31(H31), C70(H70), C13(H13), C125(H125),
 C28(H28), C133(H133), C38(H38), C134(H134), C15(H15), C16(H16), C80(H80),
 C8(H8), C59(H59A), C59(H59), C147(H147), C148(H148), C6(H6), C82(H82),
 C106(H106), C126(H126), C131(H131), C103(H103), C101(H101), C89(H89),
 C128(H128), C92(H92), C90(H90), C62(H62), C61(H61)
7.b Fitted hexagon refined as free rotating group:
 C58(C59,C149,C147,C148,C57)
7.c Idealised Me refined as rotating group:
 C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C112(H11A,H11B,H11C), C114(H11D,H11E,H11F), C75(H75A,H75B,H75C),
 C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C141(H14A,H14B,H14C), C113(H11G,H11H,
 H11I), C137(H13A,H13B,H13C), C139(H13D,H13E,H13F), C143(H14D,H14E,H14F),
 C142(H14G,H14H,H14I), C138(H13G,H13H,H13I), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C11(H11J,H11K,H11L), C66(H66A,H66B,H66C), C84(H84A,H84B,H84C), C43(H43A,
 H43B,H43C), C64(H64A,H64B,H64C), C121(H12D,H12E,H12F), C42(H42A,H42B,H42C),
 C86(H86A,H86B,H86C), C85(H85A,H85B,H85C), C94(H94A,H94B,H94C), C123(H12G,H12H,
 H12I), C65(H65A,H65B,H65C), C97(H97A,H97B,H97C), C99(H99A,H99B,H99C), C96(H96A,
 H96B,H96C), C95(H95A,H95B,H95C), C98(H98A,H98B,H98C), C122(H12J,H12K,H12L),
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C117(H11M,H11N,H11O),
 C119(H11P,H11Q,H11R), C118(H11S,H11T,H11U), C151(H15A,H15B,H15C), C152(H15D,
 H15E,H15F), C153(H15G,H15H,H15I), C144(H14J,H14K,H14L), C150(H15J,H15K,H15L),
 C145(H14M,H14N,H14O)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'