Oxygen reduction reaction (ORR) in alkaline solution catalysed by an atomically precise catalyst based on a Pd(II) complex supported on multi-walled carbon nanotubes (MWCNTs). Electrochemical and structural considerations.
Monini, Valeria; Bonechi, Marco; Bazzicalupi, Carla; Bianchi, Antonio; Gentilesca, Pietro; Giurlani, Walter; Innocenti, Massimo; Meoli, Arianna; Romano, Giammarco Maria; Savastano, Matteo; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2487–2500; doi:10.1039/d3dt03947a

data_7714883
_publ_section_title
;
 Oxygen reduction reaction (ORR) in alkaline solution catalysed by an
 atomically precise catalyst based on a Pd(II) complex supported on
 multi-walled carbon nanotubes (MWCNTs). Electrochemical and structural
 considerations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2487
_journal_page_last               2500
_journal_paper_doi               10.1039/d3dt03947a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C56 H96 Cl4 N12 O16 Pd2 S4'
_chemical_formula_weight         1676.28
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-11-21 deposited with the CCDC.	2023-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                97.607(2)
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_cell_angle_gamma                100.807(2)
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_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.53
_cell_volume                     3704.0(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.968
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_diffrn_reflns_theta_max         58.930
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_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prismatic
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         10301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1375P)^2^+28.9133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6687
_reflns_number_total             10301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03947a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7714882--7714886.cif.'
_cod_database_code               7714883
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.547
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_shelx_res_checksum              11703