Coordination-assembly of a redox-active Pd6L3 cage for aerobic C(sp3)–H bond photooxidation of aromatic cyclic ethers
Hu, Yu-Hang; Yin, Fan; Hong, Shun-Xing; Zhou, Li-Peng; Tang, Ke-Han; Zhong, Ying-Mei; Li, Chen-Chen; Cai, Li-Xuan; Sun, Qing-Fu; Chemical Communications 61 (2025) 7819–7822; doi:10.1039/D5CC01997D

data_7134458
_publ_section_title
;
 Coordination-assembly of a redox-active Pd6L3 cage for aerobic C(sp3)--H
 bond photooxidation of aromatic cyclic ethers
;
_journal_issue                   43
_journal_name_full               'Chemical Communications'
_journal_page_first              7819
_journal_page_last               7822
_journal_paper_doi               10.1039/D5CC01997D
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C198 H180 F0 N48 P0 Pd6'
_chemical_formula_weight         3870.29
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-21 deposited with the CCDC.	2025-04-25 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      275(2)
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_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_theta_max         35.644
_diffrn_reflns_theta_min         1.773
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    0.986
_exptl_crystal_colour            yellow
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_exptl_crystal_description       rodlike
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_exptl_crystal_size_min          0.13
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     172
_refine_ls_restrained_S_all      1.401
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.1249
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3844
_refine_ls_wR_factor_ref         0.4294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1753
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7134458.cif.'
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