Heteropolynuclear PdAg<sub>4</sub> complexes with self-assembled <i>trans</i>-chelating {(Ar<sub>2</sub>pz)<sub>3</sub>Ag<sub>2</sub>} units.
Kinoshita, Kana; Yang, Yiming; Nagano, Shiho; Horiuchi, Shinnosuke; Nakao, Yoshihide; Omoto, Kenichiro; Sakuda, Eri; Arikawa, Yasuhiro; Umakoshi, Keisuke; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9140–9144; doi:10.1039/d5dt01078k

data_7718776
_publ_section_title
;
 Heteropolynuclear PdAg<sub>4</sub> complexes with self-assembled
 <i>trans</i>-chelating {(Ar<sub>2</sub>pz)<sub>3</sub>Ag<sub>2</sub>}
 units.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9140
_journal_page_last               9144
_journal_paper_doi               10.1039/d5dt01078k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C98 H78 Ag4 N16 Pd'
_chemical_formula_weight         2017.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-15 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.946(3)
_cell_length_b                   19.482(3)
_cell_length_c                   18.327(2)
_cell_measurement_reflns_used    23219
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.70
_cell_volume                     8549.8(19)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            67668
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.091
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       prism
_exptl_crystal_F_000             4048
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0505P)^2^+10.2060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8699
_reflns_number_total             9759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01078k2.cif
_cod_data_source_block           shelxl_trans
_cod_depositor_comments
'Adding full bibliography for 7718776--7718777.cif.'
_cod_original_cell_volume        8550.1(19)
_cod_database_code               7718776
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.977
_shelx_res_checksum              66737
_shelx_hkl_checksum              21179