Shortening the intramolecular Pd-Pd distances for photoactive dinuclear Pd(II) complexes.
Fan, Weixue; Liu, Hua-Chao; Zhang, Yi; Zhang, Qizheng; Guo, Xiaoyu; Miao, Jingsheng; Yang, Chuluo; Li, Kai; Chemical communications (Cambridge, England) 62 (2026) 5687–5690; doi:10.1039/d5cc05601b

data_7135401
_publ_section_title
;
 Shortening the intramolecular Pd-Pd distances for photoactive dinuclear
 Pd(II) complexes.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5687
_journal_page_last               5690
_journal_paper_doi               10.1039/d5cc05601b
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C42 H24 F4 N8 O2 Pd2'
_chemical_formula_sum            'C42 H24 F4 N8 O2 Pd2'
_chemical_formula_weight         961.49
_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
_audit_creation_date             2023-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-09-29 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.922(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   20.7115(13)
_cell_length_b                   26.5389(17)
_cell_length_c                   22.1807(13)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      53.433
_cell_measurement_theta_min      2.421
_cell_volume                     11664.0(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.737
_diffrn_reflns_theta_min         2.421
_diffrn_source_current           3.57
_diffrn_source_power             0.24957869999999996
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    5.440
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.8630.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         13415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+1.2911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9502
_reflns_number_total             13415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05601b2.cif
_cod_data_source_block           230509_dpd_5_0505_0m
_cod_depositor_comments
'Adding full bibliography for 7135400--7135402.cif.'
_cod_database_code               7135401
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.812
_shelx_estimated_absorpt_t_min   0.292
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C29(H29), C31(H31), C33(H33), C34(H34), C35(H35), C39(H39),
 C41(H41), C43(H43), C44(H44), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C60(H60), C62(H62)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              20055
_shelx_hkl_checksum              96424
_shelx_fab_checksum              98042
_olex2_submission_special_instructions 'No special instructions were received'