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_7714885
_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            'C24 H49 Cl3 N14 O18'
_chemical_formula_weight         928.12
_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   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                74.359(1)
_cell_angle_beta                 86.816(1)
_cell_angle_gamma                76.531(1)
_cell_formula_units_Z            2
_cell_length_a                   12.5685(3)
_cell_length_b                   12.8470(3)
_cell_length_c                   12.9863(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.53
_cell_volume                     1963.62(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury 3.10.1'
_computing_publication_material  'PARST(Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57693
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.523
_diffrn_reflns_theta_min         3.534
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.694
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7214
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0904
_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^)+(0.1307P)^2^+8.8237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5836
_reflns_number_total             7214
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03947a2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7714882--7714886.cif.'
_cod_database_code               7714885
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.971
_shelx_res_checksum              20616