Efficient yellow and red thermally activated delayed fluorescence materials based on a quinoxaline-derived electron-acceptor
Ji, Si-Chao; Jiang, Shanshan; Zhao, Tianxiang; Meng, Lingyi; Chen, Xu-Lin; Lu, Can-Zhong; New Journal of Chemistry 46 (2022) 8991–8998; doi:10.1039/D2NJ01072K

data_7061468
_publ_section_title
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 Efficient yellow and red thermally activated delayed fluorescence
 materials based on a quinoxaline-derived electron-acceptor
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8991
_journal_page_last               8998
_journal_paper_doi               10.1039/D2NJ01072K
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C64 H46 N6'
_chemical_formula_sum            'C64 H46 N6'
_chemical_formula_weight         899.07
_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     iterative
_audit_creation_date             2022-01-21
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-16 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                87.049(2)
_cell_angle_beta                 82.503(2)
_cell_angle_gamma                74.066(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5869(4)
_cell_length_b                   14.2196(6)
_cell_length_c                   16.8639(7)
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.596
_cell_measurement_theta_min      2.225
_cell_volume                     2419.98(17)
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.1571
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            107112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.909
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7382
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.9632.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.0614
_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^)+(0.0573P)^2^+0.7435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5845
_reflns_number_total             11104
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01072k2.cif
_cod_data_source_block           mo_tixi2dmac_0m_a
_cod_depositor_comments
'Adding full bibliography for 7061468--7061469.cif.'
_cod_database_code               7061468
_shelx_shelxl_version_number     2018/3
_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:
 C6(H6), C7(H7), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18), C21(H21),
 C22(H22), C26(H26), C28(H28), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C61(H61),
  C62(H62), C63(H63), C64(H64)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C)
;
_shelx_res_checksum              9143
_olex2_submission_special_instructions 'No special instructions were received'