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_7135402
_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 H28 F4 N8 O2 Pd2'
_chemical_formula_sum            'C44 H28 F4 N8 O2 Pd2'
_chemical_formula_weight         989.54
_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             2023-06-08
_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                81.1420(10)
_cell_angle_beta                 78.4620(10)
_cell_angle_gamma                67.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9051(4)
_cell_length_b                   13.0260(4)
_cell_length_c                   16.5638(5)
_cell_measurement_reflns_used    9582
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.696
_cell_volume                     2115.50(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            53876
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.126
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9368.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         9702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0217P)^2^+2.0292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8667
_reflns_number_total             9702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05601b2.cif
_cod_data_source_block           mo_230606_dpd_7_0602_0m
_cod_depositor_comments
'Adding full bibliography for 7135400--7135402.cif.'
_cod_database_code               7135402
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.890
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C31(H31),
  C33(H33), C35(H35), C36(H36), C37(H37), C41(H41), C43(H43)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              88901
_shelx_hkl_checksum              46369
_shelx_fab_checksum              81949
_olex2_submission_special_instructions 'No special instructions were received'