Helically chiral multiresonant thermally activated delayed fluorescent emitters and their use in hyperfluorescent organic light-emitting diodes.
Wang, Jingxiang; Chen, Dongyang; Moreno-Naranjo, Juan Manuel; Zinna, Francesco; Frédéric, Lucas; Cordes, David B.; McKay, Aidan P.; Fuchter, Matthew J.; Zhang, Xiaohong; Zysman-Colman, Eli; Chemical science 15 (2024) 16917–16927; doi:10.1039/d4sc03478c

data_1572637
_publ_section_title
;
 Helically chiral multiresonant thermally activated delayed fluorescent
 emitters and their use in hyperfluorescent organic light-emitting diodes.
;
_journal_issue                   41
_journal_name_full               'Chemical science'
_journal_page_first              16917
_journal_page_last               16927
_journal_paper_doi               10.1039/d4sc03478c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C70 H65 B N2'
_chemical_formula_sum            'C70 H65 B N2'
_chemical_formula_weight         945.05
_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             2024-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-20 deposited with the CCDC.	2024-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.551(3)
_cell_angle_beta                 105.385(4)
_cell_angle_gamma                106.129(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4271(5)
_cell_length_b                   13.9487(4)
_cell_length_c                   19.3551(8)
_cell_measurement_reflns_used    16454
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.6050
_cell_measurement_theta_min      1.6040
_cell_volume                     3187.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.109a (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_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      173
_diffrn_detector                 'photon counting pixel array detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris PILATUS P200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.839
_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      8.00  80.00   0.50   52.00    --    4.40  45.00 176.56  144
  2  \w      8.00  80.00   0.50   52.00    --    4.40  45.00 176.56  144
  3  \w     41.00  78.00   0.50   52.00    --  -11.10  45.00 178.81   74
  4  \w    -11.00  77.00   0.50   52.00    --  -11.10  45.00  90.00  176
  5  \w      1.00  75.00   0.50   52.00    --  -11.10  45.00 -16.26  148
  6  \w    -99.00  70.00   0.50   52.00    --  -11.10  45.00  30.00  338
  7  \w   -100.00 -51.00   0.50   52.00    --  -11.10  45.00  90.00   98
  8  \w    -15.00  10.00   0.50   52.00    --  -11.10  45.00 178.81   50
  9  \w    -99.00  -7.00   0.50   52.00    --  -11.10  45.00 150.00  184
 10  \w     42.00  68.00   0.50   52.00    --  -11.10  45.00 150.00   52
 11  \w   -100.00 -44.00   0.50   52.00    --  -11.10  45.00 178.81  112
;
_diffrn_measurement_device       'AFC10: Fixed \c 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0038011000
_diffrn_orient_matrix_UB_12      0.0525767000
_diffrn_orient_matrix_UB_13      0.0029635000
_diffrn_orient_matrix_UB_21      0.0584943000
_diffrn_orient_matrix_UB_22      0.0167330000
_diffrn_orient_matrix_UB_23      0.0147900000
_diffrn_orient_matrix_UB_31      0.0016445000
_diffrn_orient_matrix_UB_32      -0.0080379000
_diffrn_orient_matrix_UB_33      -0.0370859000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61542
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.585
_diffrn_reflns_theta_min         1.601
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku FR-X'
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
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    0.985
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF/methanol'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0983
_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^)+(0.1734P)^2^+2.8046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2922
_refine_ls_wR_factor_ref         0.3208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9336
_reflns_number_total             15033
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03478c3.cif
_cod_data_source_block           tBuPh-BN
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572637--1572638.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1572637
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.989
_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), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C32(H32), C33(H33), C35(H35), C36(H36),
  C42(H42), C43(H43), C45(H45), C46(H46), C52(H52), C53(H53), C55(H55),
 C56(H56), C62(H62), C63(H63), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C58(H58A,H58B,H58C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C)
;
_shelx_res_checksum              8569
_shelx_hkl_checksum              81307
_shelx_fab_checksum              91687