Raw Data for "A purely σ-Aromatic, Planar {Ge₄}2+-Ring"

PROJECT DESCRIPTION:
We report the synthesis and isolation of a germanium analog of cyclobutadiene Y2Ge4 (Y = Ph2P(NMes)-C-PPh3), featuring two imino-tethered ylide substituents. The compound is obtained through the reduction of either chlorogermylene YGeCl or digermylene YGe-GeY. The Ge4 complex exhibits a planar Ge4 core with the ylide groups coordinating in a perpendicular fashion. Detailed computational analysis revealed an aromatic character, as evidenced by several aromaticity descriptors. This aromaticity arises exclusively from the delocalization of the σ-electrons, while all other electrons in the Ge4 core are localized in lone pairs. This electronic structure closely resembles that of all-metal clusters, thereby extending the concept of all-metal aromaticity to lighter main-group elements.
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DATASET DESCRIPTION:
Single folders were created for all separate compounds, named with the corresponding number in the manuscript.
The folders contain subfolders with NMR, IR, and Elemental analysis data respectively. An additional folder labeled "Geometries" contains all optimized geometries from the computational analysis as xzy-files. These files are labeled with the corresponding number of the compound in the manuscript/supporting information.
Programs that can be used to open the data:
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IR: The data can be opened with LabSolutions software from Rigaku (an open source alternative would be the software "OpenChrom"). Additionally, the data are provided as text-files and pdf-files.
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NMR: Can be opened with MestReNova. Additionally, for compound 6, stacked NMR spectra are provided in the attached .pptx file. These spectras can be open directly in MestReNova by double-clicking on them within the presentation.
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Elemental Analysis (EA): Can be opened with Adobe Acrobat Reader.
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XPS: The raw data can be opened with MS-Excel. The analysis of the data can be opened with Origin software. Also, the documented analysis can be opened with the Adobe Acrobat Reader.
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UV: The raw data can be opened with MS-Excel. The UV specturm in different concentrations can be opened with the Adobe Acrobat Reader.
xyz-files: standard text programs (word, editor etc.)