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.
Synopsis: Experimentally constrained wavefunctions are calculated for -glycylglycine using high-resolution X-ray structure factors and the Extremely Localized Molecular Orbital formalism.
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.
Synopsis: Crystallographic least squares properties are derived from discrepancy functions working in direct space.
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.
Synopsis: The structure of a particular type of hollow cage fullerenes () is described in detail, and their existence explained from a symmetry breaking mechanism starting from perfect icosahedral symmetry of to specific subgroups . This mechanism expands previous results describing the existence of other groups of fullerenes () based on the breaking of icosahedral symmetry of to the subgroup . The mechanism is extended to describe the cases that generate carbon nanotubes, as well as stereoisomers of the molecule.
Synopsis: A new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.
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.
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.
Synopsis: Diffuse Scattering from PZN (PbZnNbO3) 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.
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.
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.
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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