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_1574587
_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         'C68 H70 N6 Pt2'
_chemical_formula_sum            'C80 H98 N6 Pt2'
_chemical_formula_weight         1533.82
_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_date             2021-11-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-05-04 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.465(14)
_cell_length_b                   19.390(13)
_cell_length_c                   20.394(17)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0071
_cell_measurement_theta_min      2.4204
_cell_volume                     6841(9)
_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    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/4'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0897
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70382
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.136
_diffrn_reflns_theta_max         25.136
_diffrn_reflns_theta_min         2.191
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.134
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       block
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.117
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         12160
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0317P)^2^+30.2902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0985
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7899
_reflns_number_total             12160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08612k2.cif
_cod_data_source_block           mo_CHEM0559_sq
_cod_depositor_comments
'Adding full bibliography for 1574586--1574591.cif.'
_cod_database_code               1574587
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.643
_shelx_estimated_absorpt_t_min   0.427
_olex2_refinement_description
;
1. Shared sites
{C21, C21B}
2. Others
 Fixed Uiso: H1(0.052) H2(0.064) H4(0.049) H7(0.042) H9(0.05) H10(0.044)
 H13(0.094) H14(0.117) H15(0.102) H16(0.099) H17(0.076) H19(0.068) H20(0.087)
 H21(0.109) H22(0.102) H23(0.085) H19B(0.068) H20B(0.087) H21B(0.109)
 H22B(0.102) H23B(0.085) H24(0.053) H25(0.056) H27(0.051) H30(0.059) H32(0.057)
 H33(0.058) H36(0.066) H37(0.074) H38(0.077) H39(0.07) H40(0.058) H42(0.092)
 H43(0.123) H44(0.132) H45(0.125) H46(0.094) H48(0.066) H51A(0.1) H51B(0.1)
 H51C(0.1) H52A(0.114) H52B(0.114) H52C(0.114) H53A(0.131) H53B(0.131)
 H53C(0.131) H55A(0.135) H55B(0.135) H55C(0.135) H56A(0.131) H56B(0.131)
 H56C(0.131) H57A(0.138) H57B(0.138) H57C(0.138) H59(0.062) H62A(0.12)
 H62B(0.12) H62C(0.12) H63A(0.118) H63B(0.118) H63C(0.118) H64A(0.109)
 H64B(0.109) H64C(0.109) H66A(0.133) H66B(0.133) H66C(0.133) H67A(0.144)
 H67B(0.144) H67C(0.144) H68A(0.109) H68B(0.109) H68C(0.109)
 Fixed X: H1(0.212) H2(0.2634) H4(0.4297) H7(0.4772) H9(0.4651) H10(0.3503)
 H13(0.284) H14(0.3386) H15(0.4691) H16(0.5511) H17(0.4987) H19(0.5351)
 H20(0.6448) H21(0.7383) H22(0.722) H23(0.6122) H19B(0.5645) H20B(0.6746)
 H21B(0.7448) H22B(0.6818) H23B(0.5706) H24(0.2172) H25(0.2696) H27(0.4682)
 H30(0.5325) H32(0.5346) H33(0.4052) H36(0.3097) H37(0.3648) H38(0.4963)
 H39(0.5757) H40(0.5219) H42(0.6169) H43(0.7424) H44(0.8282) H45(0.7931)
 H46(0.6661) H48(-0.0041) H51A(0.103) H51B(0.137) H51C(0.0589) H52A(-0.06)
 H52B(-0.068) H52C(-0.0244) H53A(0.0002) H53B(0.0748) H53C(-0.0074)
 H55A(0.1993) H55B(0.1387) H55C(0.1424) H56A(-0.0311) H56B(0.0011) H56C(0.0005)
 H57A(0.0876) H57B(0.1477) H57C(0.0572) H59(0.18) H62A(0.2433) H62B(0.2074)
 H62C(0.1654) H63A(0.0475) H63B(0.0872) H63C(0.0403) H64A(0.0955) H64B(0.0941)
 H64C(0.1722) H66A(0.2912) H66B(0.3325) H66C(0.3579) H67A(0.1649) H67B(0.1377)
 H67C(0.1923) H68A(0.2925) H68B(0.2459) H68C(0.3323)
 Fixed Y: H1(0.571) H2(0.6614) H4(0.6833) H7(0.6409) H9(0.4838) H10(0.4496)
 H13(0.7867) H14(0.8819) H15(0.8929) H16(0.8084) H17(0.7141) H19(0.6912)
 H20(0.7294) H21(0.6501) H22(0.5325) H23(0.4943) H19B(0.6828) H20B(0.7224)
 H21B(0.646) H22B(0.5468) H23B(0.5063) H24(0.4387) H25(0.4747) H27(0.3772)
 H30(0.3232) H32(0.3027) H33(0.3321) H36(0.4662) H37(0.5112) H38(0.5298)
 H39(0.5006) H40(0.4568) H42(0.229) H43(0.1897) H44(0.2122) H45(0.2816)
 H46(0.3287) H48(0.4351) H51A(0.586) H51B(0.6217) H51C(0.65) H52A(0.5895)
 H52B(0.5174) H52C(0.5209) H53A(0.6382) H53B(0.6018) H53C(0.564) H55A(0.2942)
 H55B(0.2426) H55C(0.3214) H56A(0.3115) H56B(0.331) H56C(0.2523) H57A(0.2119)
 H57B(0.2633) H57C(0.2707) H59(0.315) H62A(0.517) H62B(0.5479) H62C(0.5614)
 H63A(0.5184) H63B(0.4943) H63C(0.4399) H64A(0.4706) H64B(0.3937) H64C(0.4245)
 H66A(0.2259) H66B(0.17) H66C(0.2493) H67A(0.1967) H67B(0.1993) H67C(0.138)
 H68A(0.1557) H68B(0.2155) H68C(0.2291)
 Fixed Z: H1(0.3484) H2(0.4154) H4(0.2984) H7(0.2121) H9(0.0816) H10(0.1147)
 H13(0.416) H14(0.4747) H15(0.4997) H16(0.4674) H17(0.4058) H19(0.1304)
 H20(0.0869) H21(0.0634) H22(0.0834) H23(0.1269) H19B(0.1685) H20B(0.1259)
 H21B(0.0738) H22B(0.0212) H23B(0.063) H24(0.405) H25(0.5094) H27(0.4863)
 H30(0.4131) H32(0.2171) H33(0.1976) H36(0.6146) H37(0.7157) H38(0.7383)
 H39(0.6597) H40(0.5575) H42(0.4135) H43(0.4346) H44(0.3625) H45(0.2691)
 H46(0.2519) H48(0.3192) H51A(0.1839) H51B(0.2524) H51C(0.2111) H52A(0.2034)
 H52B(0.24) H52C(0.176) H53A(0.314) H53B(0.3537) H53C(0.347) H55A(0.3838)
 H55B(0.4098) H55C(0.4334) H56A(0.3189) H56B(0.3938) H56C(0.3702) H57A(0.2951)
 H57B(0.2681) H57C(0.2429) H59(0.0424) H62A(0.0319) H62B(0.0938) H62C(0.0201)
 H63A(0.0563) H63B(0.128) H63C(0.0789) H64A(-0.0444) H64B(-0.0163) H64C(-
 0.0371) H66A(0.0521) H66B(0.1028) H66C(0.1095) H67A(0.0719) H67B(0.1437)
 H67C(0.1252) H68A(0.2127) H68B(0.244) H68C(0.2294)
;
_shelx_res_checksum              41153
_shelx_fab_checksum              61865
_olex2_submission_special_instructions 'No special instructions were received'