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_7717059
_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 Pt, C H2 Cl2'
_chemical_formula_sum            'C55 H46 Cl2 N4 Pt'
_chemical_formula_weight         1028.94
_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   geom
_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                 96.8200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5715(9)
_cell_length_b                   10.8846(7)
_cell_length_c                   29.9600(18)
_cell_measurement_reflns_used    22949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.63
_cell_volume                     4718.2(5)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            22949
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.403
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8238
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+13.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6493
_reflns_number_total             8238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01799d2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7717059--7717063.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717059
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.454
_shelx_estimated_absorpt_t_max   0.603
_shelx_res_checksum              19599
_shelx_hkl_checksum              83681