ARTIGOS EM DESTAQUE

Open-access and free articles in IUCrJ

Linear-scaling aspherical crystallographic refinement of proteins: a case study for crambin and rubredoxin 01/01/2026
Hirshfeld atom refinement (HAR) provides a more realistic interpretation of crystallographic data than the standard independent atom model (IAM) by using aspherical atomic form factors derived from quantum mechanical (QM) calculations. With this aspherical description, it is possible to obtain improved atomic positions, atomic displacement parameters and correct bond lengths even for hydrogen atoms. Unfortunately, […]
Bergmann, J.
Phase transitions in rutile-related V0.92O2 synthesized at high pressures and temperatures 01/01/2026
Structural phase transitions in metastable rutile-related V0.92O2 synthesized at 10 GPa and 1273 K were studied with single-crystal X-ray diffraction in the temperature range 110–500 K and at pressures up to 9.2 GPa. V0.92O2 starts to decompose at 470 K and atmospheric pressure. When heated to temperatures above about 350 K, the material transforms to an incommensurate phase. The oxygen sublattice […]
Grzechnik, A.
Crystal structure of diacetylene unveiled by X-ray and neutron diffraction, Raman spectroscopy and periodic DFT 01/01/2026
Combining powder X-ray and neutron diffraction, the first crystallographic characterization of diacetylene (IUPAC designation 1,3-butadiyne) is presented and supplemented by Raman spectroscopy and periodic-DFT calculations. The structure is described in the space group Pnma, with a = 9.348 (2), b = 5.9890 (6), c = 5.6746 (11) Å and V = 317.69 (6) Å3 at 5 K, with four molecules in the unit cell resulting in […]
Lopes Cavalcante, L.
AutoLEI: An XDS-based pipeline with graphical user interface for automated real-time and offline batch 3D ED/microED data processing 01/01/2026
Three-dimensional electron diffraction (3D ED), also known as microcrystal electron diffraction (microED), is an emerging method for determining structures from submicron-sized crystals. With the development of rapid and convenient data collection protocols, acquiring dozens of datasets in a single 3D ED/microED session has become routine. A fast and automated workflow for processing, scaling and merging […]
Wang, L.
The relationship between the Ewald sphere and exit wave explored using focal series electron micrographs 01/01/2026
CryoEM reconstructions must be performed along the Ewald spheres to achieve resolutions beyond the projection approximation limit. The linear theory of image formation models the scattering from the specimen and focusing by the objective lens as two conjugate Ewald spheres that correspond to the two halves of the contrast transfer function (CTF). A focal series […]
Heymann, J.B.

Open-access and free articles in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

The complex stacking disorder of Fe- and Ru-based 1,1′-(3,6-pyrazabolyl)metallocenes 01/02/2026
1,1′-(3,6-Pyrazabolyl)ferrocene [Fc(BHpz)2] and the corresponding ruthenocene [Rc(BHpz)2] crystallize as order–disorder (OD) structures with layers of Pma(m) symmetry. Since the m[100] reflection and the a[010] glide reflection planes of adjacent layers do not overlap, given one layer, the adjacent layer can be placed in four distinct, but geometrically equivalent, positions. There are accordingly four polytypes of […]
Stöger, B.
Subtle details revealed via powder diffraction and validated by charge flipping 03/12/2025
Stephens, P.W.
Probing the local structure of Bi2O3 chemical derivatives: the neglected cation sublattice 24/11/2025
High-resolution synchrotron X-ray diffraction data confirm the stabilization of the average structure at ambient temperatures as a defect fluorite structure in ternary and quaternary oxides of Bi2O3, where some Bi cations are replaced with Dy3+ and/or Er3+, Nb5+ and W6+. Rietveld refinement of the diffraction data indicates that when the larger cation Er3+ (0.89 Å) is […]
Masina, S.M.
A case for resonant X-ray Bragg diffraction by a collinear antiferromagnet Li2Ni3P4O14 13/11/2025
Magnetic axial and polar (Dirac) nickel multipoles contribute to resonant X-ray Bragg amplitudes in a symmetry-informed analysis of monoclinic Li2Ni3P4O14 presented for future diffraction experiments. Magnetic long-range order below a temperature of ≃ 14.5 K can be viewed as a two-dimensional trimerized antiferromagnet with Ni ions in two Wyckoff positions in the centrosymmetric (1) magnetic space […]
Lovesey, S.W.
Prediction and analysis of symmetry-raising transitions in anilinium tetrafluoroborate 13/11/2025
We report the structural and dielectric characterization of anilinium tetrafluoroborate (AnBF4), a molecular crystal identified as a candidate for symmetry-raising phase transitions using the FERROSCOPE routine. Variable-temperature powder X-ray diffraction and differential scanning calorimetry revealed a sequence of three structural phase transitions between room temperature and 490 K, yielding four polymorphs (A–D), three of which are […]
Thompson, S.Y.

ARTIGOS EM DESTAQUE

Open-access and free articles in IUCrJ

Open-access and free articles in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials

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