forthcoming articles
The following articles are a selection of those recently accepted for publication in IUCr journals.
Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
research papers
research papers
Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles
A design is tested for a polymorph search algorithm relevant for enhanced sampling of crystal structures based on the relation between internal molecular structure variables and corresponding crystal polymorphs as representative of the inherent vapor to crystal transitions that exist in nature. Molecules are represented as extended variables within a thermal reservoir. Unit-cell variables are generated using pseudo-random sampling incorporating a harmonic coupling to extended variables.
Acta Crystallographica Section C Acta Crystallographica Section C STRUCTURAL CHEMISTRY |
research papers
Synthesis, crystal structure and in-silico evaluation of arylsulfonamide Schiff bases for potential activity against colon cancer
The successful synthesis, characterization and analysis of intermolecular interactions of arylsulfonamide Schiff bases have been achieved, alongside their evaluation for inhibitory effects on tankyrase poly(ADP-ribose) polymerase in the context of colon cancer, through in-silico testing.
Acta Crystallographica Section D Acta Crystallographica Section D STRUCTURAL BIOLOGY |
research papers
Scaling and merging macromolecular diffuse scattering with mdx2
Mdx2 is a Python toolkit for processing diffuse scattering data from macromolecular crystals. Here, the multi-crystal scaling and merging procedures implemented in the latest version of mdx2 are described. A high-redundancy data set from cubic insulin is processed to reveal weak scattering features.
Acta Crystallographica Section E Acta Crystallographica Section E CRYSTALLOGRAPHIC COMMUNICATIONS |
research communications (GO)
2-Cyano-2-isonitrosoacetamide–3,4-dimethylpyrazole (1/1): a co-crystal of two molecules with agrochemical activities
In the structure of the title co-crystal, C3H3N3O2·C5H8N2, the components are linked by a set of directional O—H⋯N, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds to yield a two-dimensional mono-periodic arrangement. The structure propagates in the third dimension by extensive π–π stacking interactions of nearly parallel molecules of the two components, following an alternating sequence. The primary structure-defining interaction is very strong oxime-OH donor to pyrazole-N acceptor hydrogen bond [O⋯N = 2.587 (2) Å], while the significance of weaker hydrogen bonds and π–π stacking interactions is comparable.
research communications (GO)
Crystal structures of fourteen halochalcogenidophosphonium tetrahalogenidoaurates(III)
The structures of fourteen halochalcogenidophosphonium tetrahalogenidoaurates(III) of general formula [R13-nR2nPEX][AuX4] (R1 = t-butyl; R2 = i-propyl; n = 0 to 3; E = S or Se; X = Cl or Br) are presented and compared.
research communications (GO)
Synthesis and crystal structure of tetramethyl (E)-4,4′-(ethene-1,2-diyl)bis(5-nitrobenzene-1,2-dicarboxylate)
In the crystal structure of the title compound the two phenyl rings are coplanar, whereas the nitro and the two methanoate groups are rotated out of the ring plane. The molecules are linked by intermolecular C—H⋯O hydrogen bonding into a tri-periodic network.
Journal of Applied Crystallography Journal of Applied Crystallography |
computer programs
iQual: a new computer program for qualitative phase analysis with efficient search–match capability
iQual is an innovative computer program that utilizes the optimized Crystal_db database, derived from the Crystallography Open Database, for efficient searching and matching of experimental X-ray diffraction patterns for qualitative phase analysis, employing a two-step approach and matrix operations for enhanced efficiency.
research papers
research papers
Upgrade of crystallography beamline BL19U1 at the Shanghai Synchrotron Radiation Facility
The protein complex crystallography beamline BL19U1 is preparing for the establishment of an automated drug screening platform by upgrading both hardware and data collection control systems to optimize efficiency. The upgrade of the experimental station devices and data collection control system on the BL19U1 beamline are reported in this paper.
short communications
research papers
Energy storage properties influenced by relaxor ferroelectric properties dependent on the growth direction of epitaxial Bi2SiO5 thin films
Bi2SiO5 thin films on Nb-doped (111), (110) and (111) SrTiO3 substrates exhibit ferroelectric and energy storage characteristics influenced by various crystallinities.
research papers
research papers
Structural and electronic properties of Mo-decorated graphene, reduced graphene and reduced graphene oxide: a DFT calculation
The possible energies of different active adsorption sites of nanostructured Mo-doped symmetric reduced graphene (rG), Mo-decorated graphene, asymmetric reduced graphene and reduced graphene oxide (rGO) have been calculated using density functional theory. Covalent interactions between Mo and rG/rGO structures resulted in adsorption bonding, enhancing electrical conductivity and making them ideal for eliminating pollutants.
research papers
A correction procedure for secondary scattering contributions from windows in small-angle X-ray scattering and ultra small angle X-ray scattering
The high scattering power of a sample at low angles may lead to significant secondary scattering contributions in the measured SAXS/USAXS patterns. A correction procedure is presented for the removal of the excess intensity and to improve the dynamic range of the measurement.
research papers
research papers
Laue microdiffraction on polycrystalline samples above 1500 K achieved with the QMAX-µLaue furnace
A unique X-ray Laue microdiffraction setup and alignment procedure allowing measurements of microstructure and strain field in polycrystalline specimens at temperatures as high as 1500 K has been developed at beamline BM32, ESRF, making use of a new version of the QMAX furnace.
more ...
Journal of Synchrotron Radiation Journal of Synchrotron Radiation |
research papers
Evaluation of X-ray/EUV Nanolithography Facility at AS through wavefront propagation simulations
The optical performance and suitability for EUV interference lithography of the soft X-ray beamline of the Australian Synchrotron is evaluated through comparisons of partially coherent simulation and experimental measurements.
research papers
research papers
research papers
Development of dual-beamline photoelectron momentum microscopy for valence orbital analysis
We developed the only photoelectron momentum microscopy (PMM) experimental station by simultaneously using soft X-ray and vacuum ultraviolet beamlines. The atomic orbital analysis of the valence band structure of Au(111) was performed using the normal-incidence photoemission geometry.
research papers
Iterative Bragg peak removal on X-ray absorption spectra with automatic intensity correction
This study presents iterative Bragg peak removal with automatic intensity correction (IBR-AIC) for X-ray absorption spectroscopy (XAS), a new method targeting Bragg peak interference in the analysis of crystalline materials. Merging experimental techniques with sophisticated post-processing, which includes an iterative algorithm for scaling absorption coefficients and eliminating Bragg peaks, this approach demonstrates significant promise in improving the quality of XAS data for these materials.
beamlines
research papers
At-wavelength metrology of an X-ray mirror using a downstream wavefront modulator
An iterative method to accurately map wavefront slope measurements from a downstream wavefront random modulator to a curved X-ray mirror surface is presented, addressing a significant challenge in at-wavelength metrology. The results show a substantial improvement over conventional approaches, enhancing the precision of at-wavelength metrology techniques for improved beamline operations.
research papers
Modelling the power threshold and optimum thermal deformation of indirectly liquid-nitrogen cryo-cooled Si monochromators
A robust theoretical analysis of thermal management of cryo-cooled Si monochromators in hard X-ray beamlines is developed. This universal theory has been validated by extensive finite-element analysis studies, offering guidances to assess the heatload deformation quickly.
beamlines
A sub-100 nm thickness flat jet for extreme ultraviolet to soft X-ray absorption spectroscopy
The commissioning of the liquid flat jet setup now available at the Elettra synchrotron and FERMI free-electron laser is reported. The setup will allow the user to perform (time resolved-)spectroscopy measurements in liquid environments in almost any open-end beamline at Elettra and FERMI
research papers
High-pressure X-ray photon correlation spectroscopy at fourth-generation synchrotron sources
The development of an experimental setup to probe the dynamics of complex systems under high pressure in the gigapascal regime is presented. Feasibility is demonstrated on metallic systems both in glassy and in supercooled liquid states.
more ...
research papers
Linking solid-state phenomena via energy differences in `archetype crystal structures'
Solid-state phenomena like disorder, polymorphism but also the occurrence of high-Z′ crystal structures can be linked via energy differences in `archetype crystal structures', which will permit better prediction of their occurrence.
topical review
RCSB Protein Data Bank: supporting research and education worldwide through explorations of experimentally determined and computationally predicted atomic level 3D biostructures
The RCSB PDB research-focused web portal at https://www.rcsb.org/ provides important tools and resources to search, visualize and analyze experimentally determined 3D biostructures alongside computed structure models of proteins predicted using artificial intelligence/machine-learning based tools.
research papers
Crystal structure of human peptidylarginine deiminase type VI (PAD6) provides insights into its inactivity
The human peptidylarginine deiminase type VI (PAD6) is essential in oocyte and embryonic development, as a component of the supramolecular assemblies called cytoplasmic lattices. The crystal structure presented here suggests PAD6 assembles as a dimer resembling other PADs, albeit with compromised abilities to bind Ca2+ and substrates. This aligns with existing in vitro data which indicate an enzymatically inactive isoform of PAD.
research papers
Nanostructure and dynamics of N-truncated copper amyloid-β peptides from advanced X-ray absorption fine structure
An X-ray absorption spectroscopy electrochemical cell was used to collect high-quality X-ray absorption spectroscopy measurements of N-truncated Cu:amyloid-β (Cu:Aβ) samples under near-physiological conditions. The geometry of binding sites for the copper binding in Aβ4–8/12/16 and the ability of these peptides to perform redox cycles in a manner that might produce toxicity in human brains were determined.
IUCrData IUCrData |
data reports (HM)
Bis[2,6-bis(1H-benzimidazol-2-yl)pyridine]ruthenium(II) bis(hexafluoridophosphate) diethyl ether trisolvate
The cationic complex of the title salt, [Ru(C19H13N5)2](PF6)2·3C4H10O, has the Ru atom in a slightly distorted octahedral environment of two tridentate benzimdazolyl-pyridine ligands and displays extensive π–π and C—H⋯π interactions.