Dataset Title: Data from: [Sn8]6−-Bridged Mixed-Valence ZnI/ZnII in {[K2ZnSn8(ZnMes)]2}4− Inverse Sandwich-Type Cluster Supported by a ZnI−ZnI Bond

Name and contact information of PI:
a. Name: Alexander I. Boldyrev
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: a.i.boldyrev@usu.edu
e. ORCiD ID: 0000-0002-8277-3669

Name and contact information of Co-PI:
a. Name: Nikolay Tkachenko
b. Institution: Utah State University
c. Address: Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, Utah 84322, USA
d. Email: nikolay.tkachenko95@gmail.com
e. ORCiD ID: 0000-0002-7296-4293

Funding source: NSF, Division of Chemistry (CHE) 1664379

Abstract: Since [Sn8]6− was discovered from the solid-state phase in 2000, its solution chemistry has been elusive due to the high charges and chemical activity. Herein, we report the synthesis and characterization of an inverse sandwich-type cluster dimer {[K2ZnSn8(ZnMes)]2}4− (1 a), in which the highly charged [Sn8]6− is captured by mixed-valence ZnI/ZnII to form the dimer {closo-[Zn2Sn8]}2 moieties bridged by a Zn-Zn bond. Such Zn-Sn cluster not only exhibits a novel example of mixed-valence ZnI/ZnII for stabilizing highly active anion species, but also indicates the [Sn8]6− cluster can act as a novel bridging ligand, like arene, with a η4:η4-fashion. Theoretical calculations indicate that a significant delocalization of electrons over Zn atoms plays a vital role in the stabilization of the [Sn8]6− species. The AdNDP and magnetic response analyses clearly showed the presence of local σ-aromaticity in three cluster fragments: two ZnSn4 caps and Sn8 square antiprism.

Brief description of collection and processing of data: This data has been extensively used and discussed in the publucation listed below.

Description of files: Total 19 data files included, zipped into their original directories. Chemical bonding analysis files, Charge distribution analysis files, Supplementary Information file.

Definition of acronyms, codes, and abbreviations: N/A

Description or definition any other unique information that would help others use your data: N/A

Descriptions of parameters/variables: N/A

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Publications that cite or use this data: Xu, H., Tkachenko, N. V., Muñoz‐Castro, A., Boldyrev, A. I., & Sun, Z. (2021). [Sn 8 ] 6− ‐Bridged Mixed‐Valence Zn I /Zn II in {[K 2 ZnSn 8 (ZnMes)] 2 } 4− Inverse Sandwich‐Type Cluster Supported by a Zn I −Zn I Bond. Angewandte Chemie International Edition, 60(18), 9990–9995. https://doi.org/10.1002/anie.202102578

This is original data, and not derived from another source.