Orthogonal Di-Spiro Skeleton Engineering on Suppressing π-π Stacking and Spectral Broadening for High-Performance Narrowband Electroluminescence
Li, Hao-Ze; Yang, Yu-Tao; Zhao, Yi-Cheng; Xie, Feng-Ming; Tang, Jianxin; Li, Yanqing; Materials Horizons  (2025) –; doi:10.1039/D5MH01864A

data_1576311
_publ_section_title
;
 Orthogonal Di-Spiro Skeleton Engineering on Suppressing \p-\p Stacking
 and Spectral Broadening for High-Performance Narrowband
 Electroluminescence
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH01864A
_journal_year                    2025
_chemical_formula_moiety         'C62 H52 B N O'
_chemical_formula_sum            'C62 H52 B N O'
_chemical_formula_weight         837.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-11 deposited with the CCDC.	2025-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.115(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9994(4)
_cell_length_b                   10.9593(4)
_cell_length_c                   38.7750(14)
_cell_measurement_reflns_used    9352
_cell_measurement_temperature    140
_cell_measurement_theta_max      63.75
_cell_measurement_theta_min      2.28
_cell_volume                     4674.2(3)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ' Bruker APEX III'
_computing_data_reduction        'SAINT V8.41 (?, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      140
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0844
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            28597
_diffrn_reflns_point_group_measured_fraction_full 0.874
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        64.143
_diffrn_reflns_theta_max         64.143
_diffrn_reflns_theta_min         4.019
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.7974.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 3068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         13608
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1040P)^2^+4.1802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2107
_refine_ls_wR_factor_ref         0.2310
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.771
_reflns_Friedel_fraction_max     0.771
_reflns_number_gt                9912
_reflns_number_total             13608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh01864a2.cif
_cod_data_source_block           dsbo1
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               1576311
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.940
_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:
 C124(H124), C82(H82), C9(H9), C16(H16), C71(H71), C81(H81), C12(H12),
 C85(H85), C42(H42), C83(H83), C22(H22), C112(H112), C29(H29), C110(H110),
 C45(H45), C4(H4), C44(H44), C75(H75), C113(H113), C17(H17), C87(H87), C3(H3),
 C111(H111), C15(H15), C109(H109), C11(H11), C70(H70), C108(H108), C6(H6),
 C51(H51), C43(H43), C5(H5), C69(H69), C68(H68), C74(H74), C18(H18), C72(H72),
 C114(H114), C10(H10), C52(H52), C31(H31), C24(H24), C73(H73), C91(H91),
 C117(H117), C58(H58), C93(H93), C57(H57), C55(H55), C118(H118)
2.b Idealised Me refined as rotating group:
 C101(H10A,H10B,H10C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C103(H10D,
 H10E,H10F), C121(H12A,H12B,H12C), C97(H97A,H97B,H97C), C39(H39A,H39B,H39C),
 C60(H60A,H60B,H60C), C123(H12D,H12E,H12F), C102(H10G,H10H,H10I), C122(H12G,
 H12H,H12I), C62(H62A,H62B,H62C), C33(H33A,H33B,H33C), C61(H61A,H61B,H61C),
 C35(H35A,H35B,H35C), C99(H99A,H99B,H99C), C34(H34A,H34B,H34C), C98(H98A,H98B,
 H98C)
;
_olex2_submission_special_instructions 'No special instructions were received'