Multi-spiro Junctions Enables Efficient Thermally Activated Delayed Fluorescent Emitter
Liu, Yang; Xu, Yulin; Peng, Hao; Miao, Jingsheng; Liu, He; Yang, Chuluo; Chemical Communications  (2023) –; doi:10.1039/D3CC02347H

data_7131806
_publ_section_title
;
 Multi-spiro Junctions Enables Efficient Thermally Activated Delayed
 Fluorescent Emitter
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02347H
_journal_year                    2023
_chemical_formula_moiety         'C79 H54 N2, C7 H8'
_chemical_formula_sum            'C86 H62 N2'
_chemical_formula_weight         1123.37
_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             2022-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-05-11 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                82.798(2)
_cell_angle_beta                 83.730(2)
_cell_angle_gamma                85.690(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2159(5)
_cell_length_b                   13.4631(7)
_cell_length_c                   22.6351(10)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.51
_cell_volume                     3064.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.170
_diffrn_reflns_theta_min         2.121
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.9577.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         13557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0553P)^2^+1.1419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8681
_reflns_number_total             13557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc02347h2.cif
_cod_data_source_block           mo_220715_3s2ph_0m
_cod_database_code               7131806
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.995
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C10(H10), C11(H11), C13(H13), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C30(H30),
  C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
 C44(H44), C45(H45), C49(H49), C52(H52), C55(H55), C56(H56), C57(H57), C58(H58),
  C61(H61), C63(H63), C64(H64), C68(H68), C70(H70), C71(H71), C75(H75),
 C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83),
  C84(H84)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C72(H72A,H72B,H72C), C73(H73A,H73B,
 H73C), C86(H86A,H86B,H86C)
;
_shelx_res_checksum              15481
_shelx_hkl_checksum              49317
_olex2_submission_special_instructions 'No special instructions were received'