Developing Efficient Dinuclear Pt(II) Complexes Based on the Triphenylamine Core for High-Efficiency Solution-Processed OLEDs.
Sun, Yuanhui; Liu, Bochen; Guo, Yue; Chen, Xi; Lee, Yi-Ting; Feng, Zhao; Adachi, Chihaya; Zhou, Guijiang; Chen, Zhao; Yang, Xiaolong; ACS applied materials & interfaces  (2021) –; doi:10.1021/acsami.1c06148

data_4518907
_publ_section_title
;
 Developing Efficient Dinuclear Pt(II) Complexes Based on the
 Triphenylamine Core for High-Efficiency Solution-Processed OLEDs.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.1c06148
_journal_year                    2021
_chemical_formula_sum            'C41 H33 N3 O4 Pt2'
_chemical_formula_weight         1021.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.391(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.170(2)
_cell_length_b                   13.4052(17)
_cell_length_c                   16.057(2)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.757
_cell_measurement_theta_min      2.442
_cell_volume                     3589.6(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34204
_diffrn_reflns_theta_full        24.86
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    7.832
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.126
_refine_diff_density_max         1.458
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+19.4851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                5230
_reflns_number_total             6194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c06148_si_002.cif
_cod_data_source_block           PyDPt
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4518907