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 3 September 2014

High-symmetry embeddings of interpenetrating periodic nets. Essential rings and patterns of catenation

, C. Bonneau and M. O'Keeffe

Accepted 30 August 2014

Unconstrained and X-ray constrained Extremely Localized Molecular Orbitals: analysis of the reconstructed electron density

L. H. R. Dos Santos, A. Genoni and P. Macchi

Synopsis: Experimentally constrained wavefunctions are calculated for [alpha]-glycylglycine using high-resolution X-ray structure factors and the Extremely Localized Molecular Orbital formalism.

Accepted 29 August 2014

Analysis of Rapidly Synthesized Guest-Filled Porous Complexes with Synchrotron Radiation: Practical Guidelines for the Crystalline Sponge Method

T. R. Ramadhar, S.-L. Zheng, Y.-S. Chen and J. Clardy

Synopsis: 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.

Accepted 22 August 2014

From direct space discrepancy functions to crystallographic least squares

C. Giacovazzo

Synopsis: Crystallographic least squares properties are derived from discrepancy functions working in direct space.

Accepted 20 August 2014

Prediction of molecular crystal structures by a crystallographic QM/MM model with full space group symmetry

P. Mörschel and M. U. Schmidt

Synopsis: 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.

Accepted 25 July 2014

Icosahedral symmetry breaking: C_{60} to C_{78}, C_{96} and to related nanotubes

M. Bodner, E. Bourret, J. Patera and M. Szajewska

Synopsis: The structure of a particular type of hollow cage fullerenes (C_{60 + N18}) is described in detail, and their existence explained from a symmetry breaking mechanism starting from perfect icosahedral symmetry of C_{60} to specific subgroups A_2. This mechanism expands previous results describing the existence of other groups of fullerenes (C_{60 + N10}) based on the breaking of icosahedral symmetry of C_{60} to the subgroup H_2. The mechanism is extended to describe the cases that generate carbon nanotubes, as well as stereoisomers of the C_{78} molecule.

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 18 July 2014

The coincidence problem for shifted lattices and crystallographic point packings

M. J. C. Loquias and P. Zeiner

Synopsis: The coincidence problem for lattices, shifted lattices and crystallographic point packings is considered. The results are illustrated using a shifted square lattice and the diamond packing.

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

Twelvefold symmetric quasicrystallography from the lattices F4, B6 and E6

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

Synopsis: Twelvefold symmetric quasicrystallographic structures are obtained from the projections of the lattices described by the Coxeter-Weyl groups W(F4), W(B6) and W(E6). The strip projection technique leads to results compatible with some experimental data.

Accepted 5 July 2014

Finite noncrystallographic groups, 11-vertex equi-edged 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 equi-edged 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 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.

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