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 12 September 2017

X-ray, dielectric, piezoelectric and optical analysis of a new NLO 8-hy­droxy­quinolinium hydrogen squarate crystal

We report a novel NLO 8-hydroxyquinolinium hydrogen squarate single crystal along with 3-D expansion of supramolecular chain. Hirshfeld surface of 8-hy­droxy­quinolinium cation as well as hydrogen squarate mono-anion are connected through O-H•••O, N-H•••O and C-H•••O hydrogen bonds.

Accepted 8 September 2017

Effect of processing parameters on microstructural properties of lead magnesium niobates

Microstructural analysis of the room-temperature synchrotron X-ray diffraction (XRD) data of lead magnesium niobate samples prepared under different processing conditions has been carried out using the Rietveld method to study the polar nanoregions (R3m phase). This is the minor phase and normally not accessible using laboratory-source XRD. It is found that the Gaussian component of size broadening is apposite for the polar rhombohedral phase (R3m) and the Lorentzian component of strain broadening is apposite for the paraelectric cubic phase (Pm\bar 3m).

Accepted 7 September 2017

New superprotonic crystals with dynamically disordered hydrogen bonds: cation replacements as the alternative to temperature increase

The single-crystal structure of (K0.43(NH4)0.57)3H(SO4)2 has been determined using X-ray diffraction; its dielectric properties have been studied to define the structural influence on the abnormal physical properties.

Accepted 31 August 2017

The extended Zintl–Klemm concept, ionic strength I and assessment of the relative stability of lattices using the stability enhancement ratio S

Ionic stregth (I) calculations on 25 silicates indicate that the I values of the Zintl polyanions are higher than those of the original compound. The extended Zintl–Klemm concept is reinforced by the application of the thermodynamically related ionic strength, I.

Accepted 28 August 2017

Orientational disorder and phase transitions in ammonium oxo­fluoro­vanadates, (NH4)3VOF5 and (NH4)3VO2F4

Elpasolite-like high temperature crystal structure of (NH4)3VOF5 with six spatial orientations of the VOF53– octahedron undergoing an order-disorder phase transition with the existence of two octahedral dynamic states at room temperature

Accepted 17 August 2017

Predicting displacements of octahedral cations in ferroelectric perovskites using machine learning


Accepted 13 August 2017

Non-covalent interactions in the multicomponent crystal of 1-amino­cyclo­pentane carb­oxy­lic acid, oxalic acid and water: a crystallographic and a theoretical approach

Single-crystal X-ray diffraction, semiempirical PM6-D3H4 calculations, and Atoms In Molecules theory through non-covalent interaction and electron localization functions analyses were used to examine in detail the diverse and subtle nature of non-covalent interactions in the multicomponent 1,1-amino­cyclo­pentane­carb­oxy­lic acid:oxalic acid:water [2:1:1] crystal in which the three acknowledged types of multicomponent crystals cohabit: a salt, a hydrate and a co-crystal.

Accepted 4 August 2017

Conformational and structural diversity of iridium di­methyl sulfoxide complexes

Iridium(III) di­methyl sulfoxide complexes, analogues to clinically significant metallodrugs, exhibiting different rotamers in their solid-state structures are investigated. The effect of the amount of the crystallized water and the hydrogen-bonded network in their supramolecular structures on the conformational preferences is studied.

Accepted 4 August 2017

First-line antituberculosis drug, pyrazinamide, its pharmaceutically relevant cocrystals and a salt

Pharmaceutical cocrystals of the antituberculosis drug pyrazinamide with substituted hy­droxy­acids (2,4-di­hydroxy­benzoic acid; 2,6-di­hydroxy­benzoic acid; 3,5-di­hydroxy­benzoic acid and ferulic acid) and a molecular salt with p-toluene­sulfonic acid have been synthesized using both mechanical grinding as well as solution crystallization. This is the first report of the pyrazinamide salt

Accepted 27 July 2017

A review of the oxidation–pressure concept (OPC) and extended Zintl–Klemm concept (EZKC), and the emergence of the high-pressure Ni2In-type phase of lithium sulfide (Li2S) rationalized by reference to a newly defined stability enhancement ratio (S)

The Ni2In phase of Li2S (P63/mmc), recently observed at 30 GPa as the final step in the transition antifluorite→anticotunnite→Ni2In, provides evidence of the oxidation–pressure concept, since the [Li2S] subarray of the high-pressure phase of Li2SO4 (mcm) is a distortion of the new Li2S phase. Following the extended Zintl–Klemm concept (EZKC), Li2S can be formulated as Li+[LiS] ≡ Li+[Ψ-BeS] and its usefulness has been enhanced by calculating the values of the ionic strength I. The enhancement factor, S = I[Ψ-BeS]/I[Li2S] = 1.16, denotes increased stability in [Ψ-BeS] as brought about by the EKZC.

Accepted 25 July 2017

Empirical Lewis acid strengths for 135 cations bonded to oxygen

Lewis acid strengths are listed for 135 cations bonded to oxygen for use with published Lewis base strengths, and a new correlation between Lewis acid strength and ionization energy is shown.

Accepted 25 July 2017

Investigations of the phase relations among e1, e2 and C{\bar {\bf 1}} structures of Na-rich plagioclase: a single-crystal X-ray diffraction study

Structure refinement of several e-plagioclase crystals reveals the ordering sequence and phase relations of Na-rich plagioclase feldspars, pushing one step closer towards solving the plagioclase phase diagram.

Accepted 20 July 2017

Using invariom modelling to distinguish correct and incorrect central atoms in `duplicate structures' with neighbouring 3d elements

Aspherical atom refinement with conventional data sets is now possible for coordination compounds. As example structures, a number of pairs of published structures, where the element-type assignment of the metal was unclear and where the structure can be identified as correct from the deposited Bragg intensities alone, have been re-investigated.


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