Ring-extended carbazole modification to activate efficient phosphorescent OLED performance of traditional host materials.
Tu, Zhen-Long; Hu, Li-Yuan; Wang, Jun-Yi; Wang, Cong; Xiao, Xunwen; Luo, Xu-Feng; Chemical communications (Cambridge, England) 60 (2024) 12421–12424; doi:10.1039/d4cc04537h

data_7133928
_publ_section_title
;
 Ring-extended carbazole modification to activate efficient phosphorescent
 OLED performance of traditional host materials.
;
_journal_issue                   85
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12421
_journal_page_last               12424
_journal_paper_doi               10.1039/d4cc04537h
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '0.04(C42 H25 N3), 0.02(C3 H7 N O)'
_chemical_formula_sum            'C1.891 H1.239 N0.152 O0.022'
_chemical_formula_weight         26.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2024-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.205(2)
_cell_angle_beta                 92.857(2)
_cell_angle_gamma                98.280(2)
_cell_formula_units_Z            92
_cell_length_a                   12.6690(6)
_cell_length_b                   14.2191(7)
_cell_length_c                   17.5161(9)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.33
_cell_volume                     3118.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90735
_diffrn_reflns_theta_full        24.9996
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.9539.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.2954
_exptl_crystal_F_000             1272.4965
_refine_diff_density_max         0.2377
_refine_diff_density_min         -0.3875
_refine_diff_density_rms         0.0617
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.9448
_refine_ls_goodness_of_fit_ref   1.0788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    110
_refine_ls_number_parameters     858
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0788
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          4.4287
_refine_ls_shift/su_mean         0.0377
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.6996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                7582
_reflns_number_total             10946
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4cc04537h2.cif
_cod_data_source_block           111_a
_cod_database_code               7133928
_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:
 C00Y(H00Y), C01E(H01E), C01J(H01J), C012(H012), C019(H019), C01T(H01T),
 C01W(H01W), C01H(H01H), C00P(H00P), C01L(H01L), C01Y(H01Y), C022(H022),
 C01P(H01P), C01Q(H01Q), C024(H024), C025(H025), C01D(H01D), C01K(H01K),
 C02F(H02F), C02K(H02K), C02A(H02A), C021(H021), C02I(H02I), C02G(H02G),
 C027(H027), C018(H018), C01U(H01U), C01X(H01X), C017(H017), C00Q(H00Q),
 C011(H011), C01M(H01M), C020(H020), C01G(H01G), C016(H016), C01S(H01S),
 C01Z(H01Z), C01N(H01N), C01V(H01V), C026(H026), C023(H023), C01A(H01A),
 C01R(H01R), C02D(H02D), C02J(H02J), C028(H028), C01O(H01O), C02C(H02C),
 C02H(H02H), C02E(H02E), C02L(H02L)
2.b Idealised Me refined as rotating group:
 C02M(H02b,H02m,H02n), C1(H1a,H1b,H1c)
;
_olex2_submission_special_instructions 'No special instructions were received'