Acta Crystallographica Section A

Foundations of Crystallography

Volume 61, Part 6 (November 2005)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: An experimentally derived plot of the Fermi hole mobility function (FHMF) for urea. The FHMF can be interpreted as a potential energy surface for electron transfer. This plot was obtained from a Hartree-Fock wavefunction constrained to fit measured X-ray diffraction structure factors, using the Tonto program. See Jayatilaka & Grimwood [Acta Cryst. (2004), A60, 111-119].

research papers


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Acta Cryst. (2005). A61, 533-541  [ doi:10.1107/S0108767305026723 ]

Double-helix structure in multiwall boron nitride nanotubes

A. Celik-Aktas, J.-M. Zuo, J. F. Stubbins, C. Tang and Y. Bando

Synopsis: Electron nanodiffraction and high-resolution imaging evidence is presented to support a new structural form of multiwall boron nitride nanotubes that consist of two helices; one is highly crystalline and faceted and the other is circular and less ordered.

Online 22 October 2005


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Acta Cryst. (2005). A61, 542-552  [ doi:10.1107/S0108767305026760 ]

Combinatorial construction of tilings by barycentric simplex orbits (D symbols) and their realizations in Euclidean and other homogeneous spaces

E. Molnár

Synopsis: A new method is presented which decides algorithmically whether a combinatorial space tiling is realizable in Euclidean space or in other homogeneous geometries.

Online 22 October 2005


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Acta Cryst. (2005). A61, 553-556  [ doi:10.1107/S0108767305026917 ]

Anomalous scattering factor determined by semicircle fitting near the K-absorption edge of Ge

M. Yoshizawa, S. Zhou, R. Negishi, T. Fukamachi and T. Kawamura

Synopsis: A method for the determination of anomalous scattering factors very near to an absorption edge is proposed using their semicircular behavior. As an example, Ge anomalous scattering factors are determined, which show excellent agreement with the values determined by two other methods.

Online 22 October 2005


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Acta Cryst. (2005). A61, 557-567  [ doi:10.1107/S0108767305031119 ]

Ultra-small-angle X-ray scattering from dislocation structures

G. G. Long and L. E. Levine

Synopsis: Ultra-small-angle X-ray scattering data were obtained from deformed single-crystal aluminium samples. These data are consistent with recent theoretical predictions of scattering from dislocation walls, allowing quantitative microstructural parameters to be extracted.

Online 22 October 2005


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Acta Cryst. (2005). A61, 568-574  [ doi:10.1107/S010876730503237X ]

Ab initio structure determination using dispersive differences from multiple-wavelength synchrotron-radiation powder diffraction data

J. R. Helliwell, M. Helliwell and R. H. Jones

Synopsis: A theoretical foundation and test-case evaluation is presented for de novo structure determination using f' difference techniques. Prospects for extension of these methods to larger molecules than are currently tackled, including proteins, and the possible use of softer X-rays are discussed.

Online 22 October 2005


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Acta Cryst. (2005). A61, 575-580  [ doi:10.1107/S010876730503179X ]

Report of the Working Group on Crystal Phase Identifiers

I. D. Brown, S. C. Abrahams, M. Berndt, J. Faber, V. L. Karen, W. D. S. Motherwell, P. Villars, J. D. Westbrook and B. McMahon

Synopsis: The proposed crystalline phase identifier consists of a number of components (layers) describing enough properties of the phase to allow a unique identification. These layers consist of the chemical formula, a flag indicating the state of matter, the space-group number and the Wyckoff sequence. They are defined in such a way that they can be incorporated into the IUPAC International Chemical Identifier (InChI) proposed by the International Union of Pure and Applied Chemistry (IUPAC).

Online 22 October 2005


short communications


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Acta Cryst. (2005). A61, 581-583  [ doi:10.1107/S0108767305028667 ]

The variety of convex 12-hedra revised

Y. L. Voytekhovsky and D. G. Stepenshchikov

Synopsis: The symmetry point group statistics for all combinatorially non-isomorphic convex 12-hedra (6384634 in total) are contributed in the paper. The numbers of 12-hedra with 11 to 19 vertices are revised.

Online 22 October 2005


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Acta Cryst. (2005). A61, 584-585  [ doi:10.1107/S0108767305032174 ]

On the Motzkin-Grünbaum theorem

Y. L. Voytekhovsky and D. G. Stepenshchikov

Synopsis: A constructive proof of the Motzkin-Grünbaum theorem (at least one fullerene Cn with any even n >= 24 exists) is suggested

Online 22 October 2005


international union of crystallography


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Acta Cryst. (2005). A61, 586-620  [ doi:10.1107/S0108767305029764 ]

Report of the Executive Committee for 2004

Online 22 October 2005


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Acta Cryst. (2005). A61, 621-622  [ doi:10.1107/S0108767305033532 ]

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Online 22 October 2005


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