Visible Photon Energy Storage by [2+2] Cycloaddition of Pd-Oxazolones
Qiu, Qianfeng; Usuba, Junichi; Koay, Wai Lean; Oppenheimer, Vincent Conrad; Wu, Man Wai; Zheng, Shao-Liang; Truong, Vinh Xuan; Han, Grace G. D.; Chemical Science  (2026) –; doi:10.1039/D5SC07833D

data_1576416
_publ_section_title
;
 Visible Photon Energy Storage by [2+2] Cycloaddition of Pd-Oxazolones
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07833D
_journal_year                    2026
_chemical_formula_sum            'C45 H38 Cl2 F6 N2 O16 Pd2'
_chemical_formula_weight         1260.47
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_space_group_name_Hall           '-P 1'
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_audit_block_doi                 10.5517/ccdc.csd.cc2ppcwn
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-10-04 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                98.4574(15)
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_computing_cell_refinement       'SAINT 8.40A (Bruker-AXS, 2019)'
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_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
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_computing_structure_solution    'SHELXT-2019 (Sheldrick, 2015)'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker D8 goniometer with Photon III-C14 area detector  
;
_diffrn_measurement_method       'omega and phi scans'
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_exptl_absorpt_coefficient_mu    0.983
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_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+4.5892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
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_reflns_number_gt                9612
_reflns_number_total             10787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07833d2.cif
_cod_data_source_block           JK-80-DCM
_cod_database_code               1576416
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              47141
_shelx_hkl_checksum              71676