forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.

See also Forthcoming articles in all IUCr journals.

Accepted 16 April 2019

Kristalle verändern unsere Welt. Struktur – Eigenschaften – Anwendungen. By Wolfgang Neumann and Klaus-Werner Benz. De Gruyter, 2018, Paperback, Pp. xvi+282. Price EUR 39.95, USD 45.99, GBP 36.50. ISBN 978-3-11-043889-5


Accepted 8 April 2019

Three differently coloured polymorphs in 3,6-bis­(4-chloro­phenyl)-2,5-di­propyl-2,5-di­hydro­pyrrolo­[3,4-c]pyrrole-1,4-dione

Abstract Here, we report a very rare example of a diketo­pyrrolo­pyrrole derivative showing polymorphism with completely different molecular conformations and different arrangement of neighbouring molecules. The thermodynamic stability relationships between the three polymorphic forms are also interpreted.

Accepted 5 April 2019

Pressure-induced phase transitions in Na2B12H12, structural investigation on a candidate for solid-state electrolyte

Herein we describe the two pressure induced phase transitions of sodium dodeca­hydro-closo-dodecaborate (Na2B12H12) a candidate as a solid-state electrolyte

Accepted 3 April 2019

Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media

We report on a structural study of methyl­ammonium lead triiodide, CH3NH3PbI3 (MAPbI3), at high pressures up to 20 GPa using Ne and Ar as pressure-transmitting media. We found that both noble gases, Ar and Ne, are chemically active at high pressures. In particular, Ne stabilizes the high-pressure structure of NexMAPbI3 and prevents amorphization up to 20 GPa. In contrast, Ar acts as a stabilizer only up to 2.4 GPa and accelerates irreversible amorphization upon further compression.

Accepted 3 April 2019

Comparison of different strategies for modelling hydrogen atoms in charge-density analyses

Five different methods for approximation of hydrogen atom parameters in charge density analysis and structural properties derived from these parameters are compared with results from neutron diffraction data.

Accepted 8 March 2019

Structure and piezochromism of pyrene-1-carbaldehyde at high pressure

A series of high-pressure structure determinations using single-crystal X-ray diffraction experiments was performed for pyrene-1-carbaldehyde, a relatively simple organic compound, highly luminescent in the solid state and crystallizing in a challenging low-symmetry system. X-ray structure determinations were conducted using multi-crystal approach. Piezochromic properties of FP [please define were studied with UV–vis spectroscopy and periodic DFT calculations.

Accepted 6 March 2019

Formation of the cementite crystal in the austenite by transformation of triangulated polyhedra

Crystal structures of the iron f.c.c. modification (austenite) and Fe3C carbide can be transformed into each other by diagonal flipping in a rhombus consisting of two adjacent triangular faces. This transformation mechanism determines orientation relationship between austenite and Fe3C carbide which has been observed in many experiments.

Accepted 6 March 2019

A new BaCa(CO3)2 polymorph

A fourth polymorph of the double carbonate BaCa(CO3)2 has been found and it is demonstrated that this polymorph can be synthesized via three different synthesis routes. The structure was solved by a combination of density-functional-theory-based model calculations and Rietveld refinement.

Accepted 5 March 2019

Elucidation of correlated disorder in zeolite IM-18


Accepted 24 February 2019

Design, preparation, characterization and formation mechanism of a novel kinetic CL-20-based cocrystal

Intermolecular interactions of 2,4,6,8,10,12-hexa­nitro­hexa­aza­isowurtzitane–dinitrobenzene (CL-20–DNB) and CL-20–2,4,6-tri­nitro­toluene (TNT) cocrystals are analyzed and a novel energetic–energetic cocrystal of CL-20–2,4,6-tri­nitro­phenol (TNP) is designed. The crystal structures and formation mechanism of the novel kinetic CL-20–TNP cocrystal are also analyzed.

Accepted 21 February 2019

Investigations of the temperature-dependent electron paramagnetic resonance spectra and local structures for a cobalt(II) porphyrin complex within a metal–organic framework


Accepted 18 February 2019

Supramolecular networks and Hirshfeld surfaces of oxydi­acetic acid and iminodi­acetic acid salts: one-dimensional and three-dimensional architectures

Molecular salts of oxydi­acetic acid and iminodi­acetic acid have been synthesized using ethyl­enedi­amine and o-phenyl­enedi­amine. The crystal structures are determined and Hirshfeld surface analysis is reported.

Accepted 4 February 2019

Binding of metal ions and water molecules to nucleic acid bases: the influence of water molecule coordination to a metal ion on water–nucleic acid base hydrogen bonds

The calculated interaction energies for [Mg(H2O)6]2+–nucleic acid base systems are from −12.94 to −49.96 kcal mol−1, for [Na(H2O)6]+–nucleic acid base systems are from −6.66 kcal mol−1 to −19.63 kcal mol−1, while for non-coordinated water–nucleic acid base are from −4.63 to −8.93 kcal mol−1, which is similar to the strength of hydrogen bonds between nucleic acid bases calculated previously.


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