Manipulating Excited States of Non-Doped Deep Blue Emitter by Adjusting the Intramolecular Torsion Angle
Lin, Ling; Li, Yulong; Lin, Youran; Huang, Yu; Li, Mingke; Yu, Yue; Ying, Lei; Ma, Yuguang; Physical Chemistry Chemical Physics  (2025) –; doi:10.1039/D5CP00955C

data_7250446
_publ_section_title
;
 Manipulating Excited States of Non-Doped Deep Blue Emitter by Adjusting
 the Intramolecular Torsion Angle
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D5CP00955C
_journal_year                    2025
_chemical_formula_moiety         'C60 H39 N'
_chemical_formula_sum            'C60 H39 N'
_chemical_formula_weight         773.92
_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_creation_date             2024-04-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                63.934(6)
_cell_angle_beta                 89.248(7)
_cell_angle_gamma                81.575(7)
_cell_formula_units_Z            4
_cell_length_a                   10.1980(11)
_cell_length_b                   24.749(3)
_cell_length_c                   25.865(3)
_cell_measurement_reflns_used    5192
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      64.051
_cell_measurement_theta_min      3.812
_cell_volume                     5791.2(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.00
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.1323
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55659
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.008
_diffrn_reflns_theta_min         1.905
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0851 after correction.
The Ratio of minimum to maximum transmission is 0.6724.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00125(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1677
_refine_ls_number_reflns         20388
_refine_ls_number_restraints     3198
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2722
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9610
_reflns_number_total             20388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cp00955c2.cif
_cod_data_source_block           cu_20240413_wq_eh81_0m
_cod_original_cell_volume        5791.0(11)
_cod_database_code               7250446
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.951
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C83-C82 = C82-C81 = C92-C93 = C93-C94
 1.4 with sigma of 0.02
 C83-C84 = C81-C86 = C91-C92 = C94-C89
 1.41 with sigma of 0.02
 C86-C85 = C91-C90 = C89-C88 = C89-C90 = C87-C84 = C84-C85
 1.44 with sigma of 0.02
 C88-C87
 1.38 with sigma of 0.02
 C85-C90
 1.43 with sigma of 0.02
 C106-C101 = C101-C102 = C114-C113 = C113-C112
 1.4 with sigma of 0.02
 C106-C105 = C102-C103 = C109-C114 = C112-C111
 1.41 with sigma of 0.02
 C103-C104 = C103-C107 = C108-C109 = C109-C110 = C111-C110 = C105-C104
 1.44 with sigma of 0.02
 C107-C108
 1.38 with sigma of 0.02
 C104-C110
 1.43 with sigma of 0.02
 C52-C53 = C53-C54 = C42-C41 = C41-C46
 1.4 with sigma of 0.02
 C52-C51 = C54-C49 = C43-C42 = C46-C45
 1.41 with sigma of 0.02
 C49-C50 = C49-C48 = C47-C43 = C43-C44 = C45-C44 = C51-C50
 1.44 with sigma of 0.02
 C48-C47
 1.38 with sigma of 0.02
 C50-C44
 1.43 with sigma of 0.02
 C83-C81 = C92-C94
 2.44 with sigma of 0.04
 C83-C87 = C94-C88
 2.5 with sigma of 0.04
 C83-C85 = C81-C85 = C94-C90 = C89-C87 = C88-C84
 2.46 with sigma of 0.04
 C82-C86 = C91-C93 = C93-C89
 2.45 with sigma of 0.04
 C86-C84 = C86-C90 = C91-C89 = C91-C85 = C89-C85 = C84-C90
 2.49 with sigma of 0.04
 C87-C85
 2.48 with sigma of 0.04
 C106-C102 = C114-C112
 2.44 with sigma of 0.04
 C102-C107 = C108-C114
 2.5 with sigma of 0.04
 C106-C104 = C102-C104 = C103-C108 = C107-C109 = C112-C110
 2.46 with sigma of 0.04
 C101-C103 = C109-C113 = C113-C111
 2.45 with sigma of 0.04
 C103-C105 = C103-C110 = C109-C111 = C109-C104 = C111-C104 = C105-C110
 2.49 with sigma of 0.04
 C108-C110
 2.48 with sigma of 0.04
 C52-C54 = C42-C46
 2.44 with sigma of 0.04
 C54-C48 = C47-C42
 2.5 with sigma of 0.04
 C52-C50 = C54-C50 = C49-C47 = C48-C43 = C46-C44
 2.46 with sigma of 0.04
 C53-C49 = C43-C41 = C41-C45
 2.45 with sigma of 0.04
 C49-C51 = C49-C44 = C43-C45 = C43-C50 = C45-C50 = C51-C44
 2.49 with sigma of 0.04
 C47-C44
 2.48 with sigma of 0.04
3. Restrained planarity
 C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92, C93, C94
 with sigma of 0.1
 C101, C102, C103, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113,
 C114
 with sigma of 0.1
 C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 C81, C82, C83, C84, C85, C86, C87, C88, C89, C90, C91, C92, C93, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C102, C103, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113,
 C114
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C42, C43, C44, C45, C46, C47, C48, C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C1F)=Sof(H1F)=Sof(C1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=Sof(C1J)=
 Sof(C1K)=Sof(H1K)=Sof(C1L)=Sof(H1L)=Sof(C1M)=Sof(H1M)=Sof(C1N)=Sof(H1N)=
 Sof(C1O)=Sof(C1P)=Sof(C1Q)=Sof(H1Q)=Sof(C1R)=Sof(H1R)=Sof(C41A)=Sof(H41A)=
 Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
 Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(C50A)=
 Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(C54A)=Sof(H54A)=
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=Sof(C65A)=Sof(C66A)=
 Sof(H66A)=Sof(C61A)=Sof(H61A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=
 Sof(C69A)=Sof(C70A)=Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=
 Sof(C74A)=Sof(H74A)=Sof(C78A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=
 Sof(C75A)=Sof(C76A)=Sof(H76A)=Sof(C77A)=Sof(H77A)=Sof(C81A)=Sof(H81A)=
 Sof(C82A)=Sof(H82A)=Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(C85A)=Sof(C86A)=
 Sof(H86A)=Sof(C87A)=Sof(H87A)=Sof(C88A)=Sof(H88A)=Sof(C89A)=Sof(C90A)=
 Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=Sof(C93A)=Sof(C94A)=Sof(H94A)=
 Sof(C118)=Sof(C119)=Sof(H119)=Sof(C120)=Sof(H120)=Sof(C122)=Sof(C123)=
 Sof(C124)=Sof(H124)=Sof(C126)=Sof(H126)=1-FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C41)=Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(C44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48)=
 Sof(C49)=Sof(C50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(C54)=
 Sof(H54)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=Sof(H63)=Sof(C64)=
 Sof(C65)=Sof(C66)=Sof(H66)=Sof(C67)=Sof(H67)=Sof(C68)=Sof(H68)=Sof(C69)=
 Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(H72)=Sof(C73)=Sof(C74)=Sof(H74)=
 Sof(C78)=Sof(C79)=Sof(H79)=Sof(C80)=Sof(H80)=Sof(C75)=Sof(C76)=Sof(H76)=
 Sof(C77)=Sof(H77)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83)=
 Sof(C84)=Sof(C85)=Sof(C86)=Sof(H86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=
 Sof(C89)=Sof(C90)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92)=Sof(C93)=Sof(C94)=
 Sof(H94)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=Sof(C104)=Sof(C105)=
 Sof(H105)=Sof(C106)=Sof(H106)=Sof(C107)=Sof(H107)=Sof(C108)=Sof(H108)=
 Sof(C109)=Sof(C110)=Sof(C111)=Sof(H111)=Sof(C112)=Sof(H112)=Sof(C113)=
 Sof(C114)=Sof(H114)=Sof(C115)=Sof(C116)=Sof(H116)=Sof(C117)=Sof(H117)=
 Sof(C121)=Sof(C125)=Sof(H125)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26),
  C27(H27), C28(H28), C31(H31), C32(H32), C34(H34), C36(H36), C37(H37),
 C39(H39), C40(H40), C56(H56), C57(H57), C59(H59), C60(H60), C96(H96), C97(H97),
  C99(H99), C100(H100), C1B(H1B), C41(H41), C42(H42), C45(H45), C46(H46),
 C47(H47), C48(H48), C51(H51), C52(H52), C54(H54), C61(H61), C62(H62), C63(H63),
  C66(H66), C67(H67), C68(H68), C71(H71), C72(H72), C74(H74), C79(H79),
 C80(H80), C76(H76), C77(H77), C81(H81), C82(H82), C83(H83), C86(H86), C87(H87),
  C88(H88), C91(H91), C92(H92), C94(H94), C101(H101), C102(H102), C105(H105),
 C106(H106), C107(H107), C108(H108), C111(H111), C112(H112), C114(H114),
 C116(H116), C117(H117), C125(H125), C1F(H1F), C1H(H1H), C1I(H1I), C1K(H1K),
 C1L(H1L), C1M(H1M), C1N(H1N), C1Q(H1Q), C1R(H1R), C41A(H41A), C42A(H42A),
 C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A), C51A(H51A), C52A(H52A),
 C54A(H54A), C62A(H62A), C63A(H63A), C66A(H66A), C61A(H61A), C67A(H67A),
 C68A(H68A), C71A(H71A), C72A(H72A), C74A(H74A), C79A(H79A), C80A(H80A),
 C76A(H76A), C77A(H77A), C81A(H81A), C82A(H82A), C83A(H83A), C86A(H86A),
 C87A(H87A), C88A(H88A), C91A(H91A), C92A(H92A), C94A(H94A), C119(H119),
 C120(H120), C124(H124), C126(H126)
7.b Fitted hexagon refined as free rotating group:
 C78(C79,C80,C75,C76,C77), C62A(C63A,C64A,C65A,C66A,C61A), C78A(C79A,C80A,C75A,
 C76A,C77A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              24685
_shelx_fab_checksum              5737
_olex2_submission_special_instructions 'No special instructions were received'