issue contents

ISSN: 2053-2733

January 2015 issue

Highlighted illustration

Cover illustration: Diffuse multiple scattering (DMS) provides a new tunable source of X-ray diffraction lines. When an appropriate X-ray wavelength is selected, a triple convergence of diffraction lines unique to a given set of crystal lattice parameters can be produced. This technique is relatively insensitive to experimental errors and provides an important update to the method used by Kathleen Lonsdale in 1947 [Nisbet et al. (2015). Acta Cryst. A71, 20-29].


Acta Cryst. (2015). A71, 1-2
doi: 10.1107/S2053273314027685
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Four articles from Acta Crystallographica Section A feature in the list of the top 100 most highly cited papers. The new Advances section looks set to continue the trend and is attracting articles with high potential impact and broad appeal.


research papers

Acta Cryst. (2015). A71, 3-8
doi: 10.1107/S2053273314026370
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SHELXT automates routine small-molecule structure determination starting from single-crystal reflection data, the Laue group and a reasonable guess as to which elements might be present.

Acta Cryst. (2015). A71, 9-19
doi: 10.1107/S2053273314024103
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NXMEM is a new method to reconstruct pseudo nuclear-density distributions from X-ray diffraction data. It is validated against simulated and experimental data on two disordered systems, PbTe and Ba8Ga16Sn30.

Acta Cryst. (2015). A71, 20-25
doi: 10.1107/S2053273314026515
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A new form of diffraction lines similar to Rutherford, Kikuchi and Kossel lines has been identified. They can be used to eliminate the need for sample/source matching in Lonsdale's triple convergent line method in lattice-parameter determination.


research papers

Acta Cryst. (2015). A71, 26-35
doi: 10.1107/S2053273314018907
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A new crystallographic quantum-mechanical/molecular-mechanical model for the prediction of molecular crystal structures is described. Applications include polymorphic systems and molecules from the CCDC blind tests of crystal structure prediction.

Acta Cryst. (2015). A71, 36-45
doi: 10.1107/S2053273314019056
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Crystallographic least-squares properties are derived from discrepancy functions working in direct space.

Acta Cryst. (2015). A71, 46-58
doi: 10.1107/S2053273314019573
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This report describes complete practical guidelines and insights for the crystalline sponge method, which have been derived through the first use of synchrotron radiation on these systems, and includes a procedure for faster synthesis of the sponges. These guidelines will be applicable to crystal sponge data collected at synchrotrons or in-house facilities, and will allow researchers to obtain reliable high-quality data and construct chemically and physically sensible models for guest structural determination.

Acta Cryst. (2015). A71, 59-75
doi: 10.1107/S2053273314022207

Acta Cryst. (2015). A71, 76-81
doi: 10.1107/S2053273314023560
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An explanation is given of the method for the calculation of expectation values by sampling over atomic distributions.

Acta Cryst. (2015). A71, 82-91
doi: 10.1107/S2053273314019950
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Crystallographic and catenation data are given for embeddings of interpenetrating sets of common 2- and 3-periodic nets.

Acta Cryst. (2015). A71, 92-98
doi: 10.1107/S2053273314024097
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An iterative transform algorithm is proposed for extracting the phases of X-ray reflections directly from the diffraction intensity data of protein crystals with high solvent content. Examples of successful trial calculations carried out with real diffraction data are presented.

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This work investigates the symmetry and color-symmetry properties of transitive tilings embedded on a flat torus and their geometric realizations as tilings on a round torus. The realizations are used to model nanotori.

short communications

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Scanning tables of two-dimensional space groups are presented.

international union of crystallography

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