forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section C: Structural Chemistry.

See also Forthcoming articles in all IUCr journals.

Accepted 17 January 2017

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.

Accepted 12 January 2017

Structure of a penta­manganese(II)–phenoxide cluster with a central five-coordinate oxide: MnII5(μ-OPh)63-OPh)2(μ5-O)(Py)6·Py (Py is pyridine)

The structure of a manganese cluster containing an unusual central trigonal bipyramidal oxide is described.

Accepted 12 January 2017

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.

Accepted 9 January 2017

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.

Accepted 6 December 2016

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.

Accepted 2 December 2016

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.

Accepted 8 November 2016

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.

Accepted 24 October 2016

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.

Accepted 4 October 2016

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.

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