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 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

Generation of crystal structures using known crystal structures as analogues

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

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 SrO layer, which may be the reason of oxygen content variation with the annealing at different oxygen pressures. 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 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.

Accepted 24 March 2016

One-pot green synthesis of biologically relevant novel spiro[indolin-2-one-3,4′-pyrano[2,3-c]pyrazoles] and studies on their spectral and X-ray crystallographic behaviors

Biologically relevant spiro­[indolin-2-one-3,4′-pyrano[2,3-c]pyrazoles] derivatives were synthesized by a simple, energy-efficient and chemically sustainable method under ambient conditions with excellent yields, and the molecules were fully studied with regard to their detailed spectral and X-ray crystallographic behavior.

Accepted 15 March 2016

Supramolecular hydrogen-bonding patterns of co-crystals containing the active pharmaceutical ingredient (API) phloroglucinol and N-heterocycles

The structures of five newly synthesized pharmaceutical co-crystals containing phloroglucinol and N-heterocyclic molecules are presented. A detailed analysis of the hydrogen-bonding network of all the phloroglucinol co-crystals of known structure leads to the recognition of some conserved supramolecular motifs, useful for the design of new co-crystals.

Accepted 2 March 2016

Hydrogen bonding at C=Se acceptors in seleno­ureas, seleno­amides and selones

The hydrogen-bonding ability of C=Se acceptors in selenoureas, selenoamides and selones has been probed using a combination of a Cambridge Structural Database analysis and ab initio calculations, showing that these C=Se acceptors are similar in behaviour to their sulfur analogues, and should therefore have similar use in crystal engineering as C=S acceptors.

Accepted 1 March 2016

New multi-component solid forms of anti-cancer drug Erlotinib: role of auxiliary interactions in determining a preferred conformation

Erlotinib, an anti-cancer drug, was screened for the preparation of new multi-component systems. The drug exists in two conformations. The syn conformation is observed in the cocrystals and salts with weaker acids, while the anti conformation is observed in the HCl salt. Details of the structural aspects of the new solid forms are presented. Neutron normalized hydrogen bonding parameters, melting points, FT-IR frequencies, Crystal structures (CIF files), DSC, FT-IR, PXRD of the erlotinib cocrystals and salts.

Accepted 26 February 2016

Conformational polymorphs of iso­butyl-6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate: Spectroscopic, structural and DFT approach

Accepted 26 February 2016

Crystal structure and phase transition of thermoelectric SnSe

The crystal structure of SnSe is investigated through high-resolution synchrotron powder X-ray diffraction in the range 100–855 K. The temperature dependence of the lattice constants, fractional coordinates, site occupancy factors and atomic displacement parameters is studied.

Accepted 15 February 2016

Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects

This paper describes the syntheses, structures and topologies of six silver coordination polymers constructed from a novel flexible cyclotriphosphazene ligand.

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