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_7135400
_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         'C44 H26 F4 N6 O2 Pd2'
_chemical_formula_sum            'C44 H26 F4 N6 O2 Pd2'
_chemical_formula_weight         959.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-09-29 deposited with the CCDC.	2026-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                66.517(2)
_cell_angle_beta                 82.651(2)
_cell_angle_gamma                71.201(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4030(6)
_cell_length_b                   14.4561(9)
_cell_length_c                   15.3486(9)
_cell_measurement_reflns_used    5248
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.442
_cell_measurement_theta_min      2.281
_cell_volume                     2004.1(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.479
_diffrn_reflns_theta_min         2.068
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.2603
_exptl_absorpt_correction_T_min  0.2260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0781 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.8682.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.118
_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     523
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0405P)^2^+4.2580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5547
_reflns_number_total             8245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05601b2.cif
_cod_data_source_block           327dpdpxz_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7135400--7135402.cif.'
_cod_database_code               7135400
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.927
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C33(H33), C24(H24), C21(H21), C19(H19), C26(H26), C34(H34),
 C15(H15), C13(H13), C36(H36), C32(H32), C30(H30), C2(H2), C14(H14), C35(H35),
 C8(H8), C31(H31), C10(H10), C9(H9), C41(H41), C44(H44), C3(H3), C4(H4), C5(H5),
  C42(H42), C43(H43)
;
_shelx_res_checksum              74341
_shelx_hkl_checksum              94985
_shelx_fab_checksum              43401
_olex2_submission_special_instructions 'No special instructions were received'