Selective photocatalytic oxidative cleavage of terminal alkynes to carboxylic acids within a water-soluble Pd<sub>6</sub> nanocage.
Maitra, Pranay Kumar; Rinshad, Valiyakath Abdul; Hickey, Neal; Mukherjee, Partha Sarathi; Chemical science 17 (2026) 4487–4495; doi:10.1039/d5sc08202a

data_1576805
_publ_section_title
;
 Selective photocatalytic oxidative cleavage of terminal alkynes to
 carboxylic acids within a water-soluble Pd<sub>6</sub> nanocage.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4487
_journal_page_last               4495
_journal_paper_doi               10.1039/d5sc08202a
_journal_volume                  17
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety
'4 (C15 H12 N6), 6 (Pd C6 H14 N2), 12 (N O3), 0.5(C3 H6 O), 15 (H2 O), 34.5[H2 O]'
_chemical_formula_sum            'C97.5 H234 N48 O86 Pd6'
_chemical_formula_weight         4093.71
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-12-05 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                62.872(10)
_cell_angle_beta                 77.08(3)
_cell_angle_gamma                69.898(14)
_cell_formula_units_Z            2
_cell_length_a                   21.189(4)
_cell_length_b                   22.633(3)
_cell_length_c                   23.227(4)
_cell_measurement_reflns_used    40841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.940
_cell_measurement_theta_min      0.973
_cell_volume                     9280(3)
_computing_cell_refinement       'XDS (Kabasch 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Mercury (CCDC)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.2196
_diffrn_reflns_av_unetI/netI     0.2508
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71843
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.962
_diffrn_reflns_theta_min         0.973
_diffrn_source                   x-ray
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.8710
_exptl_absorpt_correction_T_min  0.3726
_exptl_absorpt_correction_type   refdelf
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       plate
_exptl_crystal_F_000             4238
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water / Acetone'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.563
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 
Flack x ....   0.26(2)
Parsons z ..   0.27(3)

Bayesian Statistics
Select Pairs    34747
P2(true)....    1.000
P3(true)....    1.000
P3(rac-twin)  0.5E-36
P3(false) ..  0.0E+00

Hooft y ....0.197(18)

Calculated using PLATON

Flack x determined using 11064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.26(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3678
_refine_ls_number_reflns         71843
_refine_ls_number_restraints     6096
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                38204
_reflns_number_total             71843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08202a2.cif
_cod_data_source_block           platon_sq
_cod_original_formula_sum        'C97.50 H234 N48 O86 Pd6'
_cod_database_code               1576805
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   1.000
_shelx_res_checksum              40386
_shelx_fab_checksum              88600