The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section C: Structural Chemistry.
Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil
A combined single-crystal X-ray diffraction and NMR crystallography study of a 1:1 cocrystal of two fungicides, namely dithianon and pyrimethanil, is presented. Specifically, the role of hydrogen bonding and C—H⋯π and S⋯O intermolecular interactions is quantitatively investigated.
Structure of salts of lithium chloride and lithium hexafluorophosphate as solvates with pyridine and vinylpyridine and structural comparisons: (C5H5N)LiPF6, [p-(CH2=CH)C5H5N]LiPF6, [(C5H5N)LiCl]n, and [p-(CH2=CH)C5H5N]2Li(μ-Cl)2Li[p-(CH2=CH)C5H5N]2
Dissolution of LiCl or LiPF6 into pyridine or vinylpyridine and slow vapor diffusion of this solution with diethyl ether gives solvates of the lithium salts coordinated by pyridine ligands. In the case of the hexafluorophosphate salts, the chemical species formed are similar, namely binary salts with hexafluorophosphate counter-ions. In contrast, the solvates with LiCl are structurally dissimilar, with one forming a one-dimensional ionic polymer of fused LiCl rhombs and the other crystallizing as an isolated molecular unit with a complex array of van der Waals interactions of neighboring molecules.
The ambient hydration of the aluminophosphate JDF-2 to AlPO-53(A): insights from NMR crystallography
Using multinuclear solid-state NMR spectroscopy and first-principles DFT calculations, we examine the slow ambient hydration of the AEN-type aluminophosphate, JDF-2, to AlPO-53(A). We propose a modified version of the published structure of AlPO-53(A), with reorientation of the methylammonium cations and partial occupancy of the water sites.
Structure determination of a partially ordered layered silicate material with an NMR crystallography approach
A structural model for the cetyltrimethylammonium surfactant-templated layered silicate material, which lacks full three-dimensional crystallinity, is reported based an NMR crystallography approach which combines structural information obtained from powder X-ray diffraction and solid-state nuclear magnetic resonance spectroscopy.
Insight into the local environment of magnesium and calcium in low-coordination-number organo-complexes using 25Mg and 43Ca solid-state NMR: a DFT study
DFT calculations of 25Mg and 43Ca NMR parameters were performed on the crystal structures of organomagnesium and organocalcium complexes involving low coordination numbers and N-bearing ligands. It is shown how these spectroscopies may be used for these systems for NMR crystallography approaches.
NMR crystallography to probe the breathing effect of the MIL-53(Al) metal–organic framework using solid-state NMR measurements of 13C–27Al distances
We show how 13C–27Al solid-state NMR experiments distinguish between the large and narrow pore structures of MIL-53(Al). These experiments also prove the rigidity of these structures and provide an estimate of the average distance between the free ligand and the framework in the as-synthesized MIL-53(Al) material.
Intermolecular interactions in AST zeolites through 14N NMR and DFT calculations
The reinvestigation of silica AST zeolite by 14N NMR and DFT calculations allows the highlighting of intermolecular interactions involving the tetramethylammonium cations and fluoride anions (hydrogen and tetrel bonds) that strengthen the stability of the whole structure.
Solid-state NMR and short-range order in crystalline oxides and silicates: a new tool in paramagnetic resonances
In many oxide and silicate materials containing paramagnetic components at the hundreds of ppm to many percent level, high-resolution solid-state NMR spectra can provide important new types of information about short-range cation order/disorder, through often-large effects of unpaired electron spins on nuclear spins.