Single component white-OLEDs derived from tris(β-diketonato) europium(III) complexes bearing the large bite angle N^N 2-(4-thiazolyl)benzimidazole ligand
Ilmi, Rashid; Yin, Jiaxuan; Dutra, Jose D. L.; Al Rasbi, Nawal K.; Oliveira, Willyan F.; Zhou, Liang; Wong, Wai-Yeung Raymond; Raithby, Paul R.; Khan, Muhammad S.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01873J

data_7711092
_publ_section_title
;
 Single component white-OLEDs derived from tris(\b-diketonato)
 europium(III) complexes bearing the large bite angle N^N
 2-(4-thiazolyl)benzimidazole ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01873J
_journal_year                    2022
_chemical_formula_sum            'C25 H19 Eu F9 N3 O6 S'
_chemical_formula_weight         812.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.30(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.870(2)
_cell_length_b                   13.970(3)
_cell_length_c                   20.690(4)
_cell_measurement_reflns_used    7166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      2.5
_cell_volume                     3136.6(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'stoe ipds ii'
_diffrn_measurement_method       'w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27483
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water/ethanol'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00042(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0399P)^2^+5.5844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6130
_reflns_number_total             7166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01873j2.cif
_cod_data_source_block           Eu1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711092
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.672
_shelx_res_checksum              10567