The Rich Stereochemistry of Eight‐Vertex Polyhedra: A Continuous Shape Measures Study

Abstract

A stereochemical study of polyhedral eight-vertex structures is presented, based on continuous shape measures (CShM). Reference polyhedra, shape maps, and minimal-distortion interconversion paths are presented for eight-vertex polyhedral and polygonal structures within the CShM framework. The application of these stereochemical tools is analyzed for several families of experimental structures: 1) coordination polyhedra of molecular transition-metal coordination compounds, classified by electron configuration and ligands; 2) edge-bonded polyhedra, including cubane structures, realgar, and metal clusters; 3) octanuclear transition-metal supramolecular architectures; and 4) coordination polyhedra in extended structures in inorganic solids. Structural classification is shown to be greatly facilitated by these tools, and the detection of less common structures, such as the gyrobifastigium, is straightforward.

Field-Induced Slow Relaxation in a Dinuclear Dysprosium(III) Complex Based on 3-Methoxycinnamic Acid

“…The intermetallic distance between two bridged Dy 3+ ions is equal to 4.1311(6) Å. The in-depth analysis of the coordination geometry was performed using the SHAPE software [31] and can be described as a spherical capped square antiprism (Table S4). The analysis of the crystal packing reveals the presence of both, intra and intermolecular hydrogen-bonding interactions (Table S3) involving the carboxylate moieties and coordinated water molecules, resulting in the formation of a one-dimensional hydrogen bonded supramolecular structure.…”

Magneto-Luminescence Correlation in the Textbook Dysprosium(III) Nitrate Single-Ion Magnet

“…The Dy-O distances are comprised between 2.357(6) and 2.792(5) Å. The analysis of the geometry using the SHAPE software [20] indicates that it is close to a spherocorona (Table S2). Study of the crystal packing reveals a complex hydrogen bonds network involving oxygen nitrates and both coordinated and uncoordinated water molecules giving rise to a three-dimensional supramolecular network.…”

Fluorocarbons Modulate the Coordination Sphere of f‐Element Complexes

“…No structures had been previously detected along this particular path. [13] A search for similar structures led us to complexes of the [M(18-crown-6)L 2 ] type with geometries close to that of a hexagonal bipyramid. [13] In most compounds of that family, though, the hexagonal bipyramid is distorted rather toward the triangular dodecahedron and only the Yb atom in [Yb(18-crown-6)(NPh 2 ) 2 ] presents a 23 % distortion toward the gyrobifastigium, thus underlining the uniqueness of this uranium structure.…”