Acta Crystallographica Section B

Structural Science, Crystal Engineering and Materials

Volume 69, Part 3 (June 2013)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Reduction of volumes of the voids in the crystal structures of DL-alanine and L-alanine on application of 6 GPa of pressure. Yellow voids are shown within the ball-and-stick structure models. The molecules as well as the topologies and symmetries of their packings are preserved over the whole pressure range of 0-6 GPa. See Fig. 4 in Tumanov & Boldyreva [(2012), Acta Cryst. B68, 412-423].

research papers


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Acta Cryst. (2013). B69, 229-237  [ doi:10.1107/S2052519213010336 ]

Structural phase transition and related electronic properties in quasi-one-dimensional (NbSe4)10/3I

M. Zubko, J. Kusz, A. Prodan, S. Sturm, H. J. P. van Midden, J. C. Bennett, G. Dubin, E. Zupanic and H. Böhm

Synopsis: The real crystal structure of the (NbSe4)10/3I charge density wave (CDW) compound is studied by simulation of the X-ray diffuse scattering. The average structure of the low-temperature twinned phase is determined and the phase transition is attributed to the formation of a CDW.

Online 17 May 2013


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Acta Cryst. (2013). B69, 238-248  [ doi:10.1107/S2052519213012761 ]

A new complex intermetallic phase in the system Al-Cu-Ta with familiar clusters and packing principles

J. Dshemuchadse, S. Bigler, A. Simonov, T. Weber and W. Steurer

Synopsis: A new compound, hP386-Al57.4Cu3.6Ta39.0, is described in detail by multiple approaches and compared with related structures.

Online 17 May 2013


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Acta Cryst. (2013). B69, 249-259  [ doi:10.1107/S2052519213010014 ]

Use of intensity quotients and differences in absolute structure refinement

S. Parsons, H. D. Flack and T. Wagner

Synopsis: Differences and quotients can be defined using Friedel pairs of reflections and applied in refinement to enable absolute structure to be determined precisely even for light atom crystal structures.

Online 17 May 2013


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Acta Cryst. (2013). B69, 260-270  [ doi:10.1107/S2052519213009445 ]

Hirshfeld surface analysis of new phosphoramidates

A. Tarahhomi, M. Pourayoubi, J. A. Golen, P. Zargaran, B. Elahi, A. L. Rheingold, M. A. Leyva Ramírez and T. Mancilla Percino

Synopsis: New phosphoric triamide structures having different segments [C(=O)NH]P(=O)[N]2, [O]2P(=O)[N] and [N]2P(=O)OP(=O)[N]2 have been analyzed using Hirshfeld surfaces and two-dimensional fingerprint plots, providing a detailed description of salient features in the crystal structures.

Online 17 May 2013


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Acta Cryst. (2013). B69, 271-280  [ doi:10.1107/S2052519213011676 ]

A high-pressure single-crystal to single-crystal phase transition in DL-alaninium semi-oxalate monohydrate with switching-over hydrogen bonds

B. A. Zakharov and E. V. Boldyreva

Synopsis: The first example of a single-crystal diffraction study of a high-pressure phase transition in a crystalline amino acid salt hydrate is reported. The transition is accompanied by pronounced discontinuities in the cell parameters and volume versus pressure, although no radical changes in the molecular packing are induced.

Online 17 May 2013


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Acta Cryst. (2013). B69, 281-287  [ doi:10.1107/S2052519213008208 ]

The versatile role of the ethynyl group in crystal packing: an interaction propensity study

F. H. Allen, P. A. Wood and P. T. A. Galek

Synopsis: Analysis of 824 crystal structures containing the ethynyl group C-C[triple bond]C-H shows that it acts as a hydrogen-bond donor or acceptor in 87% of those structures, and makes key contributions to crystal packing.

Online 8 May 2013


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Acta Cryst. (2013). B69, 288-293  [ doi:10.1107/S2052519213008713 ]

Absolute structure of R-(-)-2-methylpiperazine and S-(+)-2-methylpiperazine

J. Reibenspies and N. Bhuvanesh

Synopsis: Absolute structure of 2-methylpiperazine by Flack, Parsons' Q and Hooft methods.

Online 8 May 2013


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Acta Cryst. (2013). B69, 294-309  [ doi:10.1107/S2052519213009676 ]

Structural characterization of some N-phenyl-4-oxo-4H-2-chromone carboxamides

L. R. Gomes, J. N. Low, F. Cagide, A. Gaspar, J. Reis and F. Borges

Synopsis: The molecular geometries and conformations of N-phenyl-4-oxo-4H-2-chromone carboxamides appear to be dependent on the possibility of establishing intramolecular hydrogen bonds.

Online 8 May 2013


addenda and errata


 

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Acta Cryst. (2013). B69, 310  [ doi:10.1107/S2052519213009068 ]

Crystallographic input data for (001), (110) and (111)-oriented superlattices. Corrigendum

Z. Touaa and N. Sekkal

Synopsis: Corrigendum to the data published in the article by Touaa & Sekkal [(2012), Acta Cryst. B68, 378-388].

Online 8 May 2013


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