Acta Crystallographica Section A

Foundations of Crystallography

Volume 65, Part 4 (July 2009)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Electron-density isosurface of silicon coloured with electrostatic potential (red for lowest and blue for highest), together with a convergent-beam electron-diffraction (CBED) pattern of silicon. The red regions between neighbouring atoms indicate that the electrostatic potential is lowered due to the excess (bonding) electrons. The electrostatic potential and electron density were determined using a CBED structure-refinement method [Ogata et al. (2008), Acta Cryst. A64, 587-597]. The figure was drawn using VESTA [Momma & Izumi (2008), J. Appl. Cryst. 41, 653-658].

research papers


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Acta Cryst. (2009). A65, 253-258  [ doi:10.1107/S0108767309013968 ]

Formation of interference fringes in the Bragg-(Bragg)m-Laue mode

K. Hirano, T. Fukamachi, M. Yoshizawa, R. Negishi, K. Hirano and T. Kawamura

Synopsis: The origin of X-ray interference fringes observed in the beams diffracted from a lateral surface of a thin plane-parallel Ge crystal is shown to be the interference between the beams in the Bragg-Laue and the Bragg-Bragg-Laue cases.

Online 12 May 2009


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Acta Cryst. (2009). A65, 259-266  [ doi:10.1107/S0108767309009921 ]

The relationship of the hyperspherical harmonics to SO(3), SO(4) and orientation distribution functions

J. K. Mason

Synopsis: Several mathematical results pertaining to the representation of texture information in the axis-angle parameterization by the hyperspherical harmonic expansion are provided. In particular, an addition formula for the basis functions of this expansion and an alternative form of the matrix by which a rotation of the sample affects the basis functions are presented.

Online 12 May 2009


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Acta Cryst. (2009). A65, 267-275  [ doi:10.1107/S0108767309015566 ]

Investigations of the bond-selective response in a piezoelectric Li2SO4·H2O crystal to an applied external electric field

O. Schmidt, S. Gorfman, L. Bohatý, E. Neumann, B. Engelen and U. Pietsch

Synopsis: Piezoelectric lithium sulfate monohydrate, Li2SO4·H2O, was analyzed with respect to the relationship between the static structural properties of the crystal and its response to an external electric field. The distortions of the cation-anion bond lengths in the LiO4, LiO3(H2O) and SO4 tetrahedra were evaluated and were found to reflect the electron-density-related properties of the Li-O and S-O bonds.

Online 11 June 2009


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Acta Cryst. (2009). A65, 276-290  [ doi:10.1107/S0108767309015748 ]

On a minimum tetrahedron in a three-dimensional lattice. Part I. Lattices with a shortest basis fulfilling b · c [greater-than or equal to] 0, a · c [greater-than or equal to] 0, a · b [greater-than or equal to] 0

B. Gruber

Synopsis: The possibility of using a tetrahedron instead of a cell (i.e. a parallelepiped) as a representative body of a lattice is examined. Necessary and sufficient conditions for its uniqueness are found for lattices having a shortest basis with a · b [greater-than or equal to] 0, a · c [greater-than or equal to] 0, b · c [greater-than or equal to] 0.

Online 11 June 2009


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Acta Cryst. (2009). A65, 291-299  [ doi:10.1107/S0108767309016304 ]

MAD techniques applied to powder data: finding the structure given the substructure

A. Altomare, M. C. Burla, C. Cuocci, C. Giacovazzo, F. Gozzo, A. Moliterni, G. Polidori and R. Rizzi

Synopsis: The joint probability distribution function method is combined with MAD techniques to solve the phase problem from powder data.

Online 11 June 2009


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Acta Cryst. (2009). A65, 300-311  [ doi:10.1107/S0108767309019862 ]

Towards the best model for H atoms in experimental charge-density refinement

A. A. Hoser, P. M. Dominiak and K. Wozniak

Synopsis: Discussion of the consequences of different treatments of H atoms in experimental charge-density studies of model complexes of DMAN leads to the best model for H atoms in experimental charge-density refinement.

Online 17 June 2009


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Acta Cryst. (2009). A65, 312-318  [ doi:10.1107/S0108767309019047 ]

Determination of molecular envelopes from solvent contrast variation data

V. Lo, R. L. Kingston and R. P. Millane

Synopsis: An algorithm for reconstructing macromolecular envelopes from solvent contrast variation data is described and illustrated by simulations.

Online 11 June 2009


short communications


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Acta Cryst. (2009). A65, 319-321  [ doi:10.1107/S0108767309009908 ]

Probability plots based on Student's t-distribution

R. W. W. Hooft, L. H. Straver and A. L. Spek

Synopsis: The use of Student's t-distribution in a probability plot is discussed.

Online 12 May 2009


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Acta Cryst. (2009). A65, 322-325  [ doi:10.1107/S0108767309011040 ]

Concise intensity statistics of Friedel opposites and classification of the reflections

U. Shmueli and H. D. Flack

Synopsis: Previous results on intensity statistics of Friedel opposites, for general and special reflections, are concisely re-examined and confirmed by purely statistical methods. A complete classification of the reflections, based on the above, is presented.

Online 12 May 2009


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Acta Cryst. (2009). A65, 326-327  [ doi:10.1107/S0108767309018467 ]

Three new types of interpenetrating sphere packings

H. Sowa

Synopsis: Three new types of interpenetrating homogeneous sphere packings with symmetries Ccce and Fddd are described.

Online 17 June 2009


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