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_1574591
_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         'C46 H40 N8 Pd2, C2 H3 N'
_chemical_formula_sum            'C48 H43 N9 Pd2'
_chemical_formula_weight         958.71
_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-2014/7
_audit_update_record
;
2024-05-04 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.783(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.022(3)
_cell_length_b                   13.1386(19)
_cell_length_c                   17.551(2)
_cell_measurement_reflns_used    522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0071
_cell_measurement_theta_min      2.4204
_cell_volume                     4191.8(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 717)'
_computing_publication_material  'XP, VERSION 5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50512
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         2.548
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5855
_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    1.519
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.539
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+4.4275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0739
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7290
_reflns_number_total             8517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08612k2.cif
_cod_data_source_block           mo_CHEM0618
_cod_depositor_comments
'Adding full bibliography for 1574586--1574591.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574591
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.769
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              50361