3MMLCT excited states of luminescent binuclear PdII complexes: excited state inner-sphere electron-transfer reactions and application
Xue, Minying; To, Wai-Pong; Cheng, Gang; Zhang, Yuzhen; Tang, Zhou; Du, Lili; Low, Kam-Hung; Wan, Qingyun; Che, Chi-Ming; Chemical Science 16 (2025) 10701–10713; doi:10.1039/D4SC08612K

data_1574588
_publ_section_title
;
 3MMLCT excited states of luminescent binuclear PdII complexes: excited
 state inner-sphere electron-transfer reactions and application
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10701
_journal_page_last               10713
_journal_paper_doi               10.1039/D4SC08612K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C52 H42 N10 Pd2'
_chemical_formula_sum            'C52 H42 N10 Pd2'
_chemical_formula_weight         1019.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-24 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.737(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9715(11)
_cell_length_b                   17.5055(10)
_cell_length_c                   13.1183(8)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      63.50
_cell_measurement_theta_min      4.22
_cell_volume                     4316.9(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker-AXS, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
;
'Bruker D8 VENTURE KAPPA goniometer PHOTON II CPAD'
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17688
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         63.697
_diffrn_reflns_theta_min         4.092
_diffrn_source                   'Excillum MetalJet D2'
_exptl_absorpt_coefficient_mu    4.820
_exptl_absorpt_correction_T_max  0.2666
_exptl_absorpt_correction_T_min  0.1509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.130
_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     290
_refine_ls_number_reflns         5304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0464P)^2^+7.9316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4273
_reflns_number_total             5304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08612k2.cif
_cod_data_source_block           ga_CHEM0872
_cod_depositor_comments
'Adding full bibliography for 1574586--1574591.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1574588
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              6770