A triradical-containing trinuclear Pd(II) complex: spin-polarized electronic transmission, analog resistive switching and neuromorphic advancements.
Sarkar, Prasenjit; Manamel, Litty Thomas; Saha, Puranjay; Jana, Chinmay; Sarmah, Amrit; Mohanan, Kannan Udaya; Das, Bikas C.; Mukherjee, Chandan; Materials horizons 12 (2025) 246–257; doi:10.1039/d4mh00928b

data_1572930
_publ_section_title
;
 A triradical-containing trinuclear Pd(II) complex: spin-polarized
 electronic transmission, analog resistive switching and neuromorphic
 advancements.
;
_journal_issue                   1
_journal_name_full               'Materials horizons'
_journal_page_first              246
_journal_page_last               257
_journal_paper_doi               10.1039/d4mh00928b
_journal_volume                  12
_journal_year                    2025
_chemical_compound_source        synthesis
_chemical_formula_sum            'C60 H72 N3 O3 Pd3 Se3'
_chemical_formula_weight         1439.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-21 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                79.8730(10)
_cell_angle_beta                 77.5150(10)
_cell_angle_gamma                64.584(2)
_cell_formula_units_Z            4
_cell_length_a                   14.0778(3)
_cell_length_b                   15.5286(3)
_cell_length_c                   31.7803(4)
_cell_measurement_reflns_used    17351
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      28.5460
_cell_measurement_theta_min      2.6250
_cell_volume                     6099.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.247
_exptl_absorpt_coefficient_mu    2.709
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28840
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       block
_exptl_crystal_F_000             2868
_exptl_crystal_recrystallization_method 'chloroform and acetonitrile'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         21485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0536P)^2^+2.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17281
_reflns_number_total             21485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh00928b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 1572930.cif.'
_cod_database_code               1572930
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4599