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 4 May 2016

High-pressure studies of three polymorphs of a palladium(II) oxa­thioether macrocyclic complex

Three polymorphs of a palladium(II) macrocyclic complex were studied using high-pressure single-crystal X-ray diffraction to > 9 GPa, with one polymorph exhibiting a phase transformation and conformational rearrangement.

Accepted 2 May 2016

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Structures of N-acetyl-DL-isoleucine, N-acetyl-DL-alloisoleucine, and their ammonium salts. Roles of ammonium ions in the crystal structure formation

Accepted 26 April 2016

Structure reinvestigation of α-, β- and γ-In2S3

We report on the high-resolution structure analysis of In2S3 powder with monochromatic synchrotron light in the temperature range between 300 and 1300 K. Three modifications could be identified with the two phase transitions taking place at 717 K and above 1049 K. Crystal structure parameters and their temperature dependence for all three phases were extracted from the diffraction data by Rietveld refinement.

Accepted 22 April 2016

Transferable Force Field for Crystal Structure Predictions, Investigation of Performance and Exploration of Different Rescoring Strategies using DFT-D methods

A general and transferable force-field for crystal structure predictions was developed.

Accepted 18 April 2016

Structural analysis of lead magnesium niobate using synchrotron powder X-ray diffraction and the Rietveld method

The contribution of the polar rhombohedral phase (R3m) in a lead magnesium niobate (PMN) sample is determined using synchrotron XRD data at room temperature. The unit-cell volume of this polar phase is a little larger than that of the paraelectric cubic phase in PMN.

Accepted 18 April 2016

Generation of crystal structures using known crystal structures as analogues

An investigation into using shape-similarity of molecules to generate putative crystal structures.

Accepted 14 April 2016

Using crystal structure prediction to rationalize the hydration propensities of substituted adamantane hydro­chloride salts

The crystal energy landscapes of two model pharmaceutically active chloride salts were used to rationalize the different hydration behaviour of the salts on the basis of the packing of the ions and calculated solvent-accessible volumes in the low-energy structures. The crystal structure of 1-(methylamino)adamantane was characterized and correctly predicted under blind test conditions as the second ranked structure in lattice energy, but the failure to predict the Z′ = 3 structure for the corresponding hydrochloride salt of this relatively simple base illustrates the limits of blind crystal structure prediction.

Accepted 5 April 2016

New insight on bis­muth cuprates with incommensurate modulated structures

The refinement of Bi2.27Sr1.73CuO6 + δ as incommensurately modulated structures showed the presence of vacancies in the oxygen site of the SrO layer, which may be the reason for oxygen content variation with annealing at different oxygen pressures. The total refined oxygen content 6.18 (1) corresponds to the results of chemical analysis.

Accepted 4 April 2016

An insight into real and average structure from diffuse X-ray scattering – a case study

Diffuse X-ray scattering from an organic salt has been analysed including modeling of the local structure, explaining relationships between symmetry and extinction patterns, and assessing the sensitivity of the calculated diffuse scattering to the model of the average structure.

Accepted 2 April 2016

Anisotropic compressibility of the coordination polymer emim[Mn(btc)]

The structural response of a negatively charged metal–organic framework to pressure has been studied with single-crystal X-ray diffraction in a diamond anvil cell

Accepted 2 April 2016

The Z′ = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C—H⋯O hydrogen bonds

The 12-fold superstructure at T = 95 K is described as a commensurately modulated structure in superspace. Crystal packing in the Z′ = 12 superstructure is determined by short C—H⋯O hydrogen bonds.

Accepted 30 March 2016

How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?

Accepted 25 March 2016

High-temperature single-crystal X-ray diffraction study of tetragonal and cubic perovskite-type PbTiO3 phases

A high-temperature single-crystal X-ray diffraction study of PbTiO3 perovskite was carried out at temperatures between 298 and 928 K. Deviation from linear changes in Debye–Waller factors in the tetragonal phases was observed before the phase transition.

Accepted 24 March 2016

Local structure in the disordered solid solution of cis- and trans-perinones

Lattice-energy minimizations are used to investigate orientational disorder in the crystal structure of cis-perinone and combined positional/orientational disorder in the solid solution of cis- and trans-perinone.

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