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 2 December 2016

Theoretical insights into the π-hole interactions in the complexes containing tri­phosphorus hydride (P3H3) and its derivatives

The π-hole of triphosphorus hydride (P3H3) and its derivatives Z3X3 (Z = P, As; X = H, F, Cl, Br) were discovered. The relative π-hole interactions belong to the closed-shell noncovalent interaction and the stabilization mainly results from electrostatic energy.

Accepted 1 December 2016

Formation of co-racemic uranyl chromate constructed from chiral layers of different topology

Unique uranyl-based structural architecture formed by chiral layers of different topology is described. Layer pairs of different topology can be considered as racemic pairs and the whole structure is a co-racemate built by a combination of two racemates.

Accepted 28 November 2016

Structures and thermal stability of the α-LiNH4SO4 polytypes doped with Er3+ and Yb3+

We present new results about the polymorphism of LiNH4SO4. Two new α-polytypes have been obtained, thanks to doping effects. The thermal stability of the α-modification is clarified and the coexistence of α- and β-polytypes and the mechanism of the α → β phase transition is proposed.

Accepted 23 November 2016

Synchrotron X-ray diffuse scattering from a stable polymorphic material: terephthalic acid, C8H6O4

A model for the X-ray diffuse scattering from terephthalic acid (C8H6O4) is presented, and used to explore the sensitivity of diffuse scattering to polymorphic interconversion, and to demonstrate the relative ease with which the harmonic (`thermal') component of the diffuse scattering can be modelled.

Accepted 16 November 2016

Neutron and X-ray investigations of the Jahn–Teller switch in partially deuterated ammonium copper tutton salt, (NH4)2[Cu(H2O)6](SO4)2

Pressure, temperature and deuteration-dependent phase transition in the ammonium copper salt, (NH4)2[Cu(H2O)6](SO4)2, was studied using neutron and X-ray diffraction on single crystal and powder samples.

Accepted 14 November 2016

Isothermal equation of state and high-pressure phase transitions of synthetic meridianiite (MgSO4·11D2O) determined by neutron powder diffraction and quasielastic neutron spectroscopy

We report high-pressure neutron powder diffraction measurements of the most hydrated phase in the MgSO4–H2O system, magnesium sulfate undecahydrate, including an analysis of the elastic strain tensor and observations concerning phase changes that occur at high pressure.

Accepted 14 November 2016

Structure, thermal expansion and incompressibility of MgSO4·9H2O, its relationship to meridianiite (MgSO4·11H2O) and possible natural occurrences

We have employed neutron and X-ray powder diffraction and density functional theory calculations to determine the structure and thermoelastic properties of a new hydrate in the MgSO4–H2O binary system, magnesium sulfate enneahydrate. We show that this 9-hydrate could occur naturally in certain hypersaline lakes on Earth and indicate where it may be formed as a more persistent mineral elsewhere in the solar system.

Accepted 14 November 2016

Crystal structure prediction by ionic network analysis: the example of (pTX)-structure relationships in olivines

A predictive method for the unit-cell parameters and atomic coordinates of ionic crystals is described. It is based on crystal structures known at systematically varying values of pressure, temperature or chemical composition, and applied to olivines

Accepted 14 November 2016

An unusual case of OD-allotwinning: 9,9′-(2,5-di­bromo-1,4-phenylene)bis­[9H-carbazole]

The title compound crystallizes as allotwins made up of two OD-polytypes with a maximum degree of order.

Accepted 8 November 2016

Deformations of the α-Fe2O3 trigonal lattice across the Néel temperature

Synchrotron radiation powder diffraction studies of synthetic hematite, α-Fe2O3, show that its crystal structure symmetry is monoclinic both below and above the Néel temperature, TN = 950 K.

Accepted 7 November 2016

Charge density analysis of metformin chloride, a biguanide anti-hyperglycemic agent

The electrostatic properties and bond orders of metformin chloride are analyzed experimentally and theoretically.

Accepted 1 November 2016

Crystallographic features of ammonium fluoro­elpasolites: dynamic orientational disorder in crystals of (NH4)3HfF7 and (NH4)3Ti(O2)F5

The electron-density profiles of all the constituent atoms in the structures of ammonium fluoroelpasolites enabled the refinement of their real positions. The N2 atom does not escape a special 4b position, but the H2 atoms are disordered in the 96k position instead of 24e and together with the H3 atom in the 32f position they form eight spatial orientations of the ammonium group.

Accepted 1 November 2016

A priori checking of the light-response and data quality before extended data collection in pump–probe photocrystallography experiments

In picosecond and slower pump–probe diffraction experiments the collection of response–ratio correlation sets prior to full data collection provides an invaluable confirmation of the existence of a light-induced signal prior to full data collection. If a response to light exposure is observed, the quality of the data being collected can be assessed.

Accepted 1 November 2016

Characterization of fluorine-centered `F⋯O' σ-hole interactions in the solid-state

We report the experimental observation of a `unique' and `rare' F⋯O interaction, involving two electronegative atoms, having the characteristics of `short interatomic distance' and `high directionality' that provide robustness to the crystal packing. The characterization of these F⋯O contacts via different computational procedures establish the interaction to be dispersive in nature and the mutual polarization of an O atom by F and vice versa provides real physical insights into the role of atomic polarizability in interacting atoms in molecules in crystals.

Accepted 15 October 2016

A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles

A new tecton, 1,8-diiodoethynylanthracene, with two parallel halogen-bond-donor sites was synthesized and characterized. This tecton is capable of forming two parallel halogen bonds at once, which makes it a useful building block for the construction of a variety of supramolecular squares and rectangles.

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