Acta Crystallographica Section A

Foundations of Crystallography

Volume 59, Part 1 (January 2003)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Polyhedral representation of voids in the sodium-free sublattice of the crystal structure of NaAlSiO4 zeolite. See Blatov & Shevchenko [Acta Cryst. (2003). A59, 34-44].

research papers


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Acta Cryst. (2003). A59, 1-6  [ doi:10.1107/S0108767302016835 ]

A lamellar model for the X-ray rocking curves of sagittally bent Laue crystals

Z. Zhong, C. C. Kao, D. P. Siddons, H. Zhong and J. B. Hastings

Synopsis: A lamellar model was developed to predict the X-ray rocking curves of sagittally bent Laue crystals.

Online 21 December 2002


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Acta Cryst. (2003). A59, 7-13  [ doi:10.1107/S010876730201704X ]

Extension of the time-dependent dynamical diffraction theory to `optical phonon'-type distortions: application to diffraction from coherent acoustic and optical phonons

P. Sondhauss and J. S. Wark

Synopsis: A generalization of the time-dependent Takagi-Taupin equation which covers also `optical phonon'-type distortions and its perturbative analytical solution for the case of single-mode phonons.

Online 21 December 2002


 

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Acta Cryst. (2003). A59, 14-17  [ doi:10.1107/S0108767302018196 ]

On the enumeration of the simple 3-polyhedra

P. Engel

Synopsis: Enumeration of simple polyhedra.

Online 21 December 2002


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Acta Cryst. (2003). A59, 18-21  [ doi:10.1107/S0108767302018275 ]

Structure and stability of [alpha]- and [beta]-Ti2Se. Electron diffraction versus density-functional theory calculations

K. Albe and T. E. Weirich

Synopsis: This paper presents scf-DFT calculations on [alpha]- and [beta]-Ti2Se including full structural relaxation. The results serve to validate recent results from selected-area electron diffraction obtained for the previously unknown [beta] structure.

Online 21 December 2002


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Acta Cryst. (2003). A59, 22-27  [ doi:10.1107/S0108767302018494 ]

Three-periodic nets and tilings: regular and quasiregular nets

O. Delgado Friedrichs, M. O'Keeffe and O. M. Yaghi

Synopsis: Five regular nets and one quasiregular net are identified and described.

Online 21 December 2002


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Acta Cryst. (2003). A59, 28-33  [ doi:10.1107/S0108767302018810 ]

The crystallographic symmetry test for the correctness of a set of phases

P. Tzamalis, K. Bethanis, A. Hountas and G. Tsoucaris

Synopsis: The use of the crystallographic symmetry as a new reliable criterion for the correctness of the phase extension process in the context of the TWIN variables algorithm.

Online 21 December 2002


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Acta Cryst. (2003). A59, 34-44  [ doi:10.1107/S0108767302020603 ]

Analysis of voids in crystal structures: the methods of `dual' crystal chemistry

V. A. Blatov and A. P. Shevchenko

Synopsis: The methods of the analysis of voids and cavities in crystal structures by means of Voronoi-Dirichlet polyhedra and of the graph theory are stated. The efficiency of the method is shown with the analysis of compounds of different chemical nature: simple substances, ionic structures, superionic conductors, zeolites, clathrates, organic supramolecular complexes.

Online 21 December 2002


 

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Acta Cryst. (2003). A59, 45-47  [ doi:10.1107/S0108767302019402 ]

The generalized pendulum analogy of the X-ray dynamical diffraction by one-dimensional regularly deformed crystals

M. B. Shevchenko and O. V. Pobydaylo

Synopsis: The pendulum analogy has been generalized in a form suitable for the case of an off-Bragg position. It is shown that, by introducing a time variation of the pendula masses, this analogy can be used to simulate the X-ray dynamical diffraction by a one-dimensional regularly deformed crystal.

Online 21 December 2002


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Acta Cryst. (2003). A59, 48-53  [ doi:10.1107/S010876730202038X ]

Domino phase-retrieval algorithm for structure determination using electron diffraction and high-resolution transmission electron microscopy patterns

F. N. Chukhovskii and A. M. Poliakov

Synopsis: The concept of direct methods is developed one step further using both the two-dimensional ED and HRTEM data sets in a domino fashion. The idea of the domino phase-retrieval procedure is to obtain the phase fit for the complex structure factors sequentially from low- to high-order ED and HRTEM data sets.

Online 21 December 2002


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Acta Cryst. (2003). A59, 54-59  [ doi:10.1107/S0108767302020871 ]

Average unit cell for Penrose tiling and its Gaussian approximation

J. Wolny and B. Kozakowski

Synopsis: A diffraction pattern for Penrose tiling has been calculated with the Gaussian approximation for the average unit cell. Analytical formulae have been derived and checked against numerical results.

Online 21 December 2002


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Acta Cryst. (2003). A59, 60-65  [ doi:10.1107/S0108767302022304 ]

On integrating the techniques of direct methods and SIRAS: the probabilistic theory of doublets and its applications

H. Xu and H. A. Hauptman

Synopsis: The joint probability distribution of two-phase structure invariants (doublets) is derived. This distribution leads directly to a formula for estimating individual phases when a heavy-atom substructure is known.

Online 21 December 2002


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Acta Cryst. (2003). A59, 66-102  [ doi:10.1107/S0108767302020949 ]

Report of the Executive Committee for 2001

Online 21 December 2002


 

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Acta Cryst. (2003). A59, 103-108  [ doi:10.1107/S010876730202322X ]

Notes for authors 2003

Online 21 December 2002


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