forthcoming articles in Acta Crystallographica Section A

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section A: Foundations of Crystallography.

See also Forthcoming articles in all IUCr journals.

Accepted 23 July 2014

An alternative method for data analysis in serial femtosecond crystallography

T. Zhang, Y. Li and L. Wu

Synopsis: A new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.

Accepted 21 July 2014

Density functional calculations of polysynthetic Brazil twinning in alpha-quartz. Corrigenda and addenda

H. Grimmer and B. Delley

Accepted 15 July 2014

An accurate parameterization for the scattering factors, electron densities and electrostatic potentials for neutral atoms that obey all physical constraints

I. Lobato and D. Van Dyck

Synopsis: An efficient procedure and computer program have been developed to perform an accurate parameterization for the scattering factors with the correct inclusion of all physical constraints.

Accepted 11 July 2014

Use of Bond Valence Sums in Modelling the Diffuse Scattering from PZN (PbZn_{1/3}Nb_{2/3}O3)

R. E. Whitfield, T. R. Welberry, M. Pasciak and D. J. Goossens

Synopsis: Diffuse Scattering from PZN (PbZn_{{1/3}}Nb_{{2/3}}O3) has been analysed by combining the average structure revealed by Bragg diffraction with the requirements of the bond-valence sum. This goes beyond previous models, which are more prescriptive and artificial in nature, although not all key aspects of the short-range order can be shown to arise `naturally' out of the modelled interactions.

Accepted 7 July 2014

12-fold Symmetric Quasicrystallography from the lattices {F_4},{B_6} and {E_6}

N. O. Koca, M. Koca and R. Koc

Accepted 5 July 2014

Finite noncrystallographic groups, 11-vertex equiedged triangulated clusters, and polymorphic transformations in metals

A. Talis and V. Kraposhin

Synopsis: The revealed one-to-one correspondence between a set of cosets of the Mathieu group M11, block sets of the Steiner system S (4, 5, 11) and 11-vertex equiedged triangulated clusters determines symmetry allowable transformations between different 11-vertex triangulated clusters as automorphisms of the Steiner system S (4, 5, 11). The said transformations can describe local reconstructions corresponding to polymorphic transformations in metals.

Accepted 3 July 2014

Accurate Atomic Displacement Parameters from Time-of-Flight Neutron Diffraction Data at TOPAZ

M. R. V. Jørgensen, V. R. Hathwar, M. Sist, X. Wang, C. Hoffmann, A. L. Briseno, J. Overgaard and B. B. Iversen

Synopsis: Accurate atomic displacement parameters obtained from time-of-flight single-crystal diffraction neutron data, collected at the newly commissioned SNS beamline TOPAZ, are presented for two organic crystals and compared to those obtained from four alternative methods: experimental charge density modelling, high order independent atom models, estimates from combined TLS analysis and literature values as implemented in SHADE, and Hirshfeld atom refinement based on X-ray diffraction data.

Accepted 26 June 2014

An algorithm for calculating diffraction profiles of 2[theta]-scans for multiple diffraction from crystals and thin films

H.-Y. Chen, M.-S. Chiu, C.-H. Chu and S.-L. Chang

Synopsis: An algorithm for calculating the 2[theta] diffraction profiles is developed based on the dynamical theory of X-ray diffraction for multi-beam cases. The connection between the 2[theta] scanned profiles and the excitation of mode is revealed.

Accepted 20 June 2014

High-flux ptychographic imaging using the new 55 µm-pixel detector `Lambda' based on the Medipix3 readout chip

R. N. Wilke, J. Wallentin, M. Osterhoff, D. Pennicard, A. Zozulya, M. Sprung and T. Salditt

Accepted 17 June 2014

Orthorhombic sphere packings. V. Trivariant lattice complexes of space groups belonging to crystal class 222

H. Sowa

Synopsis: All homogeneous sphere packings were derived that refer to the trivariant orthorhombic lat­tice complexes of the space groups belonging to crystal class 222.

Accepted 11 June 2014

Convergent-beam electron diffraction pattern symmetry of nanodomains in complex lead-based perovskite crystals

K.-H. Kim and J.-M. Zuo

Accepted 6 June 2014

Analysis of multicrystal pump-probe data sets. I. Expressions for the Ratio model

B. Fournier and P. Coppens

Synopsis: The application of the Ratio method in processing/analysis prior to structure refinement requires an appropriate ratio model for modeling the light response. Such a model is discussed, taking into account both geometric and thermal light-induced changes.

Accepted 4 June 2014

More about systematic errors in charge-density studies

J. Henn and K. Meindl

Synopsis: Methods for the detection and visualization of systematic errors in measurement data are developed on the basis of conditional probabilities and applied to artificial and experimental data from the literature.

Accepted 28 May 2014

Hirshfeld atom refinement for modelling strong hydrogen bonds

M. Woinska, D. Jayatilaka, M. A. Spackman, A. J. Edwards, P. M. Dominiak, K. Wozniak, E. Nishibori, K. Sugimoto and S. Grabowsky

Synopsis: Different X-ray refinement methods for modelling hydrogen bonds in the compound L-phenylalaninium hydrogen maleate are compared. It is found that Hirshfeld atom refinement (HAR) produces bond lengths involving hydrogen atoms in agreement with benchmarking results from neutron diffraction, and it is the only X-ray method to obtain a symmetric hydrogen site in the intramolecular hydrogen bond of this compound. Residual-density distributions in HAR are better than in the multipole-based models.

Accepted 26 May 2014

Seitz symbols for symmetry operations of subperiodic groups

D. B. Litvin and V. Kopsky

Synopsis: Revised Seitz notation is provided for the symmetry operations blocks of the International Tables for Crystallography Vol. E, Subperiodic Groups.

Accepted 23 May 2014

A study of one-dimensional incommensurate modulated structure determination in high-resolution transmission electron microscopy

X. Li, B. Ge, F. Li, H. Luo and H. Wen

Synopsis: An approach has been developed for the first time to determine the displacive and substitutional modulation functions of an incommensurate modulated structure from a limited-size high-resolution transmission electron microscope image and electron diffraction data.

Accepted 14 May 2014

Radial spacing distributions from planar point sets

M. Baake, F. Götze, C. Huck and T. Jakobi

Synopsis: The radial projection method for locally finite planar point sets is explored and numerical examples for different types of order are provided.

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