issue contents

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

February 2015 issue

Highlighted illustration

Cover illustration: Illustration of a portion of the mixed cation/complex anion sheet structure in (I) at 100 K viewed perpendicular to (40-1) with b horizontal. The organic cation tape is shown in the center of the figure with methyl groups from the cations meeting in the centers, and rows of complex anions separating cation tapes. See Fig. 5 of Kelley et al. [(2015), Acta Cryst. B71, 48-60].

editorial


Acta Cryst. (2015). B71, 1-2
doi: 10.1107/S2052520615001663
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The editorial describes the latest developments on the journal and plans for the future.

research papers



Acta Cryst. (2015). B71, 10-19
doi: 10.1107/S2052520614026080
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Interest in the reactivity and phase transition of the molecule makes [2,2]-paracyclophane a rewarding benchmark system for charge density investigations and at the same time a showcase for various data quality issues.

Acta Cryst. (2015). B71, 20-24
doi: 10.1107/S2052520614024809
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The paper describes the synthesis and characterization of a low-dimensional magnet based on tetrahedrally coordinated Co2+ ions. Results show the absence of any spin-orbit coupling and orbital degeneracy present in both octahedral and often tetrahedral environments.

Acta Cryst. (2015). B71, 25-33
doi: 10.1107/S2052520614026419
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Three closely related triterpene-based molecules aggregate from layers consisting of a hydrophobic interior and surfaces covered by different hydrophilic head groups.

Acta Cryst. (2015). B71, 34-47
doi: 10.1107/S2052520614027048
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The charge distribution method is generalized to anion-centred coordination polyhedra and the advantages of this description of some crystal structures are presented.

Acta Cryst. (2015). B71, 48-60
doi: 10.1107/S205252061402664X
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Each (1,2,6-trimethylpyridinium)2CuX4 (X = Cl, Br) compound exhibits a structural phase transition in which the isolated complex anion geometry transforms from square-planar to flattened-tetrahedral (at 323 K for Cl, 225 K for Br), contrary to traditional expectations that such transitions only occur in chloride salts (as green-to-yellow thermochromism) in the presence of strong N—H hydrogen bonding.

Acta Cryst. (2015). B71, 61-67
doi: 10.1107/S2052520614023634
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Synchrotron X-ray diffraction measurements on BaFe1.9Ru0.1As2 single crystals were performed at different temperatures across the spin-density wave/structural transition. A clear anomaly in the c-axis, As—Fe—As bond angle and Fe—As bond lengths has been observed close to the structural transition. These anomalies in structural parameters are analysed using ab initio electronic structure calculations

Acta Cryst. (2015). B71, 68-73
doi: 10.1107/S2052520614027516
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The crystal structure of calcium tartrate esahydrate, CaC4H4O6·6H2O, has been solved from single-crystal X-ray diffraction data and refined in space group P21212. Micro-Raman and FT–IR spectroscopic data are also provided.

Acta Cryst. (2015). B71, 74-80
doi: 10.1107/S205252061500027X
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The previously unknown form of the magnesium dichloride hydrate series, MgCl2·10H2O, is discovered under high pressure. The structures of this newly found compound and its deuterated counterpart are solved by in-situ powder synchrotron X-ray and spallation neutron diffraction.

Acta Cryst. (2015). B71, 81-88
doi: 10.1107/S2052520614028157
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This study investigates the real crystal structure of the thallium sulfosalt chabournéite, comparing it with the closely related homeotypes dalnegroite and protochabournéite

Acta Cryst. (2015). B71, 89-94
doi: 10.1107/S2052520615000724
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The relatively complex structure of a triclinic disolvate was solved from low-resolution laboratory powder diffraction data through the intermediate use of dummy atoms and the combination with quantum-mechanical calculations.

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The in-situ laser formation of the NdAlO3/NdAl11O18 eutectic suggests that the eutectic formation needs a degree of continuity within the cation arrays of its components. These structure sublattices may be an essential driving force behind the eutectic formation.

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Adsorption pathways in MFI-type zeolite channels were investigated by a selective sealing method. CO2 enters mainly into the straight channel mouths and diffuses, and dimethyl ether enters mainly into the sinusoidal channel mouths and diffuses.

short communications


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A new polymorph of 1-hydroxy-2-naphthoic acid was synthesized and structurally elucidated by single-crystal structure analysis. Physical and thermal properties were evaluated by a variety of analytical techniques.

book reviews



Acta Cryst. (2015). B71, 124
doi: 10.1107/S2052520615001286
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