Platinum(II) bis(arylacetylide) complexes bearing diarylamino-substituted bipyridine ligands for solution-processable phosphorescent OLED applications.
Wong, Wai-Yeung; Xie, Zheng; Wang, Qiwei; Jiang, Lu; Li, Junlong; Zhang, Baohua; Yi, Xiuyu; Xie, Zhiyuan; Zhao, Jianzhang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 16322–16334; doi:10.1039/d4dt01799d

data_7717062
_publ_section_title
;
 Platinum(II) bis(arylacetylide) complexes bearing diarylamino-substituted
 bipyridine ligands for solution-processable phosphorescent OLED
 applications.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16322
_journal_page_last               16334
_journal_paper_doi               10.1039/d4dt01799d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C54 H44 N4 O4 Pt'
_chemical_formula_sum            'C54 H44 N4 O4 Pt'
_chemical_formula_weight         1008.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-09 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.076(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5491(16)
_cell_length_b                   9.8772(12)
_cell_length_c                   33.703(4)
_cell_measurement_reflns_used    20743
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.56
_cell_volume                     4453.9(9)
_computing_cell_refinement       'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_data_collection       'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_data_reduction        'APEX2 v2010.1-2 (Bruker, 2010)'
_computing_molecular_graphics    'SHELXTL Ver.6.10'
_computing_publication_material  'SHELXTL Ver.6.10'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            20743
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.563
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.500
_refine_diff_density_min         -2.750
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         7788
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+9.9082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5350
_reflns_number_total             7788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01799d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7717059--7717063.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717062
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.596
_shelx_res_checksum              99653
_shelx_hkl_checksum              32323