forthcoming articles

Using higher-dimensional crystallography, a new six-dimensional structure model is proposed for the F-type icosahedral quasicrystals with cluster close packing.

Relationships between high-order nonlinear stiffness constants for all elastic symmetries are derived, together with expressions for averaging the constants of general anisotropy by any of the symmetries.

The crystal structure of the incommensurate modulated phase of potassium guaninate monohydrate has been solved on the basis of high-pressure single-crystal X-ray diffraction data. This is the first example of a modulated phase in purine derivatives and is also the first example of a high-pressure incommensurate crystal structure to be solved for an organic compound.

Possible commensurate magnetic structures from neutron powder diffraction data are explored via the Bilbao Crystallographic Server tool k-SUBGROUPSMAG called from within GSAS-II which allows easy survey of the results and selection of the best magnetic structure model.

The magnetic option of the crystallographic program JANA2020 is a specific tool for solution, analysis, and description of modulated and non-modulated magnetic structures.

A detailed structural characterization of the MnZn_10–x (x = 0.3) phase is presented.

Magnetic metal–organic frameworks are candidate materials for investigating two-dimensional phenomena. The magnetic structures of deuterated formate Co(DCOO)₂·2D₂O has been studied by neutron powder diffraction.

The results of the seventh blind test of crystal structure prediction are presented, focusing on structure generation methods.

The structure of Ni₃V₂O₈ was studied using X-ray diffraction at temperatures of 299 and 1323 K with no observed phase purity and a phase transition at high temperature. The variation in V—O bond length is small as compared with the Ni—O bond due to its high rigidity.

2,4,6-Tri­amino­pyrimidine is an inter­esting and challenging mol­ecule due to the presence of multiple hy­dro­gen-bond donors and acceptors. Four new salts have been synthesized and characterized by single-crystal X-ray diffraction techniques and their noncovalent inter­actions and supra­molecular patterns have been investigated.

Three salts, namely, 2,4,6-tri­amino­pyrimidin-1-ium sorbate dihydrate, 2,4,6-tri­amino­pyrimidin-1-ium N-phenyl­anthranilate and 2,4,6-tri­amino­pyrimidin-1-ium p-toluene­sulfonate were synthesized and characterized by X-ray diffraction techniques and their hy­dro­gen-bonding and π–π stacking inter­actions investigated.

Beamstops and beamstop shadows can lead to erroneous reflection measurements in crystallographic diffraction experiments, which is a common problem in data processing. Here, a method is presented that combines crystallographic statistics with machine learning to robustly detect such reflections.

The ligands at the Au^I atoms are anti­periplanar to each other across the S⋯S vectors. Residues are linked by various contacts of the types C—H⋯X, E⋯X and Br⋯Br.

In the crystal structure of the title compound, the Co^II cations are octa­hedrally coordinated by two bridging and one terminal thio­cyanate anions, two bridging 4-methyl­pyridine N-oxide coligands and one ethanol mol­ecule and linked into chains by single μ-1,3-bridging anionic ligands that are further connected into layers by pairs of μ-1,1(O,O)-bridging 4-methyl­pyridine N-oxide coligands.

The title compound, C₁₈H₂₅N₃NiO₅·C₂H₆O was synthesized from acetyl­acetone and benzimidazole derivative. There are two independent complex mol­ecules in the asymmetric unit, which are linked by N—H⋯O and O—H⋯O hydrogen bonds along [111].

The crystal structure of the title compound C₂₀H₁₇NO₂S features hydrogen-bonding and C—H⋯π. Docking studies show that it has a strong binding affinity with EGFR kinase, indicating its potential as a promising candidate for targeted lung cancer therapy.

Phosphinito and phosphinomethyl ligands incorporating an anthra­quinone moiety were reacted with bis­(cyclo­octa-1,5-diene)diiridium(I) dichloride to afford novel diiridium species. Intended as pincer-type tridentate ligands, bidentate binding modes were determined by X-ray crystallography. The anionic μ-tri­chlorido phosphinito complex formed is charged-balanced by one [Ir(toluene)(cyclo­octa-1,5-diene)]⁺ per asymmetric unit, the structure of which has not previously been reported despite a long history of use as an Ir^I source in organometallic chemistry.

The title complex, which consists of a central zinc metal ion surrounded by six 1-methyl­imidazole ligands, charge balanced by two nitrate anions and which crystallizes in the space group P has been synthesized and its structure determined.

In the title mol­ecule, the benzimidazole moiety is oriented almost perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a network structure.

Structures of tetra­pyridine­silver(I) hexa­fluoro­phosphate and tetra­pyridine silver(I) hexa­fluoro­anti­monate are reported from data collected at 300 K and 100 K.

The DUF2436 domain of unknown function is highly conserved in virulence proteins from the pathogenic oral bacterium P. gingivalis. The domain exhibits a noncanonical β-jelly-roll sandwich topology with a previously unobserved fold consisting of two antiparallel β-sheets and one short α-helix.

Using scanning X-ray microdiffraction, we discovered that the small-angle scattering from human brain tissue is due largely to the presence of sub-micrometre-sized voids formed during dehydration of the fixed tissue while the intensity at wide angles derives from the macromolecular material surrounding the voids. The ability to detect and map the presence of voids within thin sections of fixed tissue has the potential to provide novel information on the degradation of human brain tissue in neurodegenerative disease.

Here, a wide-angle short-pulse spallation neutron detector bank provides opportunity for data processing to make a pseudo-constant wavelength powder diffraction pattern.

The microstructural properties of duplex stainless steel are studied on a wide range of scales using a large electron backscatter diffraction data set. Image analysis techniques are coupled to crystallographic data analysis to extract relevant features from a complex microstructure.

The influence of instrument resolution effects on reduced atomic pair distribution function data in a convergent-beam laboratory X-ray diffractometer is demonstrated.

This study presents a new approach for accurately desmearing slit-smeared ultra-small-angle neutron scattering (USANS) data, ensuring a methodologically robust approach. The proposed technique, validated on porous anodized aluminium oxide membranes, facilitates the precise merging of USANS and small-angle neutron scattering data, offering improved data analysis capabilities in the mesoscale structural research domain.

A theoretical analysis of diffraction patterns is presented for two representatives of layered perovskite-type tetragonal phases of the Ruddlesden–Popper (RP) series, containing RP faults in a wide range of concentrations.

Here, the crystal growth rate of the basal plane {010} face of β-form L-glutamic acid is, for the first time, estimated based on the shadow image widths of the prismatic {021} faces, hence demonstrating the evolution of approaches for the in situ characterization of 3D crystal shape and size as part of wider research into digital crystallization process engineering, encompassing morphological population balance modelling and crystalliser hydro­dynamics.

Documentation is presented for the SUBGROUPS tool at the Bilbao Crystallographic Server for automated discovery of the paths for group–subgroup related structures.

The influence of optical inhomogeneities of polydisperse particles on measurable structure factors is analysed.

Centring a diamond anvil cell prior to X-ray diffraction measurements is facilitated by use of a confocal optical device.

Compared with traditional imaging methods, the non-local characteristics of ghost imaging have the ability to greatly reduce the radiation dose of X-ray imaging in principle, and has important application prospects in radiation-sensitive fields such as biomedicine. Here a specially developed beam splitter applicable for the efficient implementation of X-ray ghost imaging is described.

A high-transmission soft X-ray spectrometer has been developed and commissioned at the X-SPEC beamline of the KIT Light Source. With this spectrometer, single spectra can be measured with exposure times well below 1 s, allowing the rapid collection of full resonant inelastic soft X-ray scattering maps in less than one minute.

A novel structure-validation method is applied to PDB depositions at 3–5 Å resolution, revealing large numbers of putative register errors.

We show that the modulated phase transitions in solid solutions of [CH₃NH₃]Co_xNi_1−x(HCOO)₃, with x = 0.25 (1), x = 0.50 (2) and x = 0.75 (3), can be tuned by the metal ratio, which offers the opportunity to consciously build molecular compounds with adjustable properties by doping metal sites.

We provide the structure of MltG of the lytic transglycosyl­ase family in this study. We show that MltG has a flexible peptidoglycan-binding domain and exists as a monomer in solution. Further, the putative active site of Mycobacterium abscessus MltG has been revealed using structural analysis and sequence comparison. This research significantly advances our comprehension of the transglycosyl­ation process mediated by the MltG family, providing valuable insights that can inform the development of next-generation antibiotics to specifically target M. abscessus.

We present a new implementation of quantum refinement using the widely used Phenix and ORCA software. We show applications on a neutron structure of Mn superoxide dismutase, X-ray structures of V- and Fe-nitro­genase and a cryo-EM structure of particulate methane monooxygenase.

The title dinuclear and centrosymmetric complex mol­ecule exhibits a highly distorted octa­hedral O₄N₂ coordination set about the central zinc(II) atom.

Ti₄Fe₂C_0.82O_0.18 is the first example where C and O atoms co-occupy the same site in filled Ti₂Fe structures.

The title compound, C₂H₄BrNO, crystallizes in the monoclinic space group P2₁/c with one mol­ecule in the asymmetric unit.