Rational Design of Strongly Blue-Emitting Cuprous Complexes with Thermally Activated Delayed Fluorescence and Application in Solution-Processed OLEDs
Chen, Xu-Lin; Yu, Rongmin; Zhang, Qi-Kai; Zhou, Liu-Jiang; Wu, Xiao-Yuan; Zhang, Qing; Lu, Can-Zhong; Chemistry of Materials 25 (2013) 3910–; doi:10.1021/cm4024309

data_4001833
_publ_section_title
;
 Rational Design of Strongly Blue-Emitting Cuprous Complexes with
 Thermally Activated Delayed Fluorescence and Application in
 Solution-Processed OLEDs
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3910
_journal_paper_doi               10.1021/cm4024309
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C44.5 H36 B Cl Cu F4 N3 O P2'
_chemical_formula_weight         876.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.545(2)
_cell_angle_beta                 101.1078(18)
_cell_angle_gamma                96.454(2)
_cell_formula_units_Z            4
_cell_length_a                   12.8934(3)
_cell_length_b                   15.6420(4)
_cell_length_c                   23.0349(5)
_cell_measurement_reflns_used    19821
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3477
_cell_measurement_theta_min      3.0063
_cell_volume                     4216.64(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45914
_diffrn_reflns_theta_full        76.54
_diffrn_reflns_theta_max         76.54
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         17497
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1038P)^2^+2.6042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                14681
_reflns_number_total             17497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm4024309_si_002.cif
_cod_data_source_block           pypzpop
_cod_original_cell_volume        4216.64(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001833