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: A new diffraction data analysis method for SFX is proposed. This method is found to obtain satisfactory results.
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.
Synopsis: All homogeneous sphere packings were derived that refer to the trivariant orthorhombic lattice complexes of the space groups belonging to crystal class 222.
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.
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 the title compound. Residual density distributions in HAR are better than in the multipole-based models.
Synopsis: Revised Seitz notation is provided for the symmetry operations blocks of the International Tables for Crystallography Vol. E, Subperiodic Groups.
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.
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