issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

December 2016 issue

Highlighted illustration

Cover illustration: From top left to bottom right: images taken and adapted from Welch et al. [(2016), Acta Cryst. B72, 822-827], Daszkiewicz & Mielcarek [(2016), Acta Cryst. B72, 916-926], Brock [(2016), Acta Cryst. B72, 807-821] and Mugnaioli et al. [(2016), Acta Cryst. B72, 893-903].

scientific commentaries


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Detailed analysis by Brock [Acta Cryst. (2016), B72, 807–821] of the details of the crystal packing and chemical functionality in 284 organic crystal structures with Z′ > 4 reveals organizing principles in the vast majority of cases.

research papers


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An in-depth investigation of the Z′ > 4 structures of organic molecules archived in the Cambridge Structural Database has shown that the group is very diverse but that most structures are the result of a simple modulation and/or of a hydrogen-bonded aggregate that has at most approximate symmetry.

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The superstructure of a novel high-pressure hydrous silicate K1.5Mg2Si2O7H0.5 relevant to the water budget of the Earth's mantle has been determined and its crystal chemistry discussed in relation to its stabilization at mantle conditions.

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The potential of pyrimidin-2-amine as a building block to construct extended supramolecular structures has been evaluated in comparison to the well established bridging ligands pyrazine and 1,2-bis­(4-pyridyl)­ethane on the 4,4,4-trifluoro-1-phenylbutane-1,3-dionato copper(II) and zinc(II) moieties.

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Mefenamic acid and tolfenamic acid form solvates with selected substituted pyridines. The crystal structures, thermal stability, desolvation studies and other modes of preparation were also determined.

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Two cubic phases in a kimzeyite crystal create optical anisotropy that results from strain originating from structural mismatch. Two different mechanisms, namely epitaxial growth and exsolution on cooling, give rise to the two phases.

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The hydrogen-bonded ferroelectric material rubidium hydrogen sulfate has been investigated through a combination of high-pressure X-ray diffraction and neutron Laue diffraction. This study confirms the order–disorder origin of the ferroelectric transition as well as fully characterizing the high-pressure phase transition.

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This article describes an important improvement in the CrystalPredictor II code: adaptive Local Approximate Models (LAMs). This improvement allows the most efficient use of computational effort to cover a flexible molecule's conformational space, and is illustrated with a crystal structure prediction (CSP) investigation into the sixth blind test molecule 26.

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A hydrogen substitution mechanism, previously unknown in pure β-tricalcium phosphate, was discovered in crystals precipitated from ethylene glycol solutions. The structure was described by means of Rietveld refinement of powder X-ray diffraction data and corroborated by chemical analysis and IR spectroscopy.

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Modern neutron Laue diffraction has been used to determine the structure of the primary amino acid L-leucine.

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Octahedral molecular sieves (OMS) attract increasing interest in the search for novel electrode materials for energy storage and water desalination. While a nanometric particle size is desirable for such applications, this makes ordinary single-crystal characterization difficult and many OMS structures are still waiting for elucidation. Here we present the long awaited structure of a well known material, (Na,□)5[MnO2]13, resolved by a combination of electron diffraction tomography, dynamical scattering theory and X-ray powder Rietveld refinement. A new type of tunnel structure was found, able to explain previously reported electrochemical properties. This structure also suggests a possible mechanism for topotactic transformations between different manganese oxide OMS frameworks.

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Z-contrast images and X-ray diffraction (XRD) show both Ca–Na ordering and density modulation in an Na-rich plagioclase feldspar. The neighboring lamellar domains with I1 symmetry are in an inversion twinning relationship.

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Hydrogen-bonding patterns of four 2-methyl-4-nitroanilinium salts were analysed using a graph-set approach and mathematical relations among elementary graph-set descriptors. The diversity of interactions of the nitro group was also discussed.

addenda and errata


book reviews




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