Electronic supplement to A Multi-Stimuli Transformational Network of Benzil-based Pd(II) Assemblies

DATASET DESCRIPTION: NMR - Characterization: This folder contains 1H, 13C, COSY, NOESY, HSQC, HMBC, DOSY NMR spectra for ligands and Pd(II) self-assemblies in CD3CN, CD3NO2, or DMSO-d6. NMR - Reactions: Subfolder "Host-guest chemistry" contains 1H NMR spectra for NMR titration experiments of the obtained Pd(II) self-assemblies by different disulfonate guests in CD3CN. Subfolder "NMR - Cage-to-cage transformations" contains 1H NMR spectra for NMR monitoring experiments for cage-to-cage transformation reactions in CD3CN.

Subfolder "NMR - Condensations" contains 1H NMR spectra for NMR monitoring experiments of the condensation reactions of obtained self-assemblies with 1,2-phenylenediamine in CD3CN. NMR spectra were measured on the spectrometers Bruker AV 500 Avance NEO, AV 600 Avance III HD, and AV NEO 700. The files are deposited in a standard NMR format and can be accessed by typical NMR processing software such as Bruker Topspin or NMRium (open-source).

MS: This folder contains mass spectra. Subfolder "MS" contains mass spectra of compounds and reaction mixtures. Mass spectra were recorded with Bruker ESI timsTOF spectrometer (positive mode).

The files are deposited in a standard mass spectrometry format and can be accessed by typical mass spectrometry analysis software such as Bruker Compass DataAnalysis or OpenMS (open-source). DFT: This folder contains output files for ORCA and xTB calculations for calculated systems.The files can be opened in the basic text editor. DFT were conducted using the ORCA 6.0.0 and xTB 6.7.1 software.

The geometry optimization was done on r2scan-3c/CPCM level. Single-point calculations were done on the wB97X/def2-TZVPP level of theory dispersion correction D4, and with and without implicit solvent model SMD-DRACO using parameters for acetonitrile as implemented in ORCA.