forthcoming articles

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

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.

An exhaustive search for missing symmetry was performed for 223 076 entries of the ICSD. About 0.65% of the entries can be described by[with] higher symmetry than reported. It is proposed that the information is included in the ICSD.

The mathematical structure, description and classification of magnetic space groups are briefly reviewed, with special emphasis on the new unified (UNI) magnetic space-group symbols.

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.

Magnetic structure study on the noncentrosymmetric magnet Sr₂MnSi₂O₇ using irreducible representation and magnetic space group analyses based on data from neutron diffraction, and magnetometry measurements

Thio­phosgene crystallizes in space group P6₃/m with two rotationally disordered molecules in the unit cell. The IR, Raman and inelastic neutron scattering spectra of solid thiophosgene are reported for the first time.

The magnetic and crystal structures of manganese and nickel monoxides have been analysed for possible multi-k solutions and compared with high-resolution neutron diffraction data.

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

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.

This paper examines the application of anomalous scattering for the identification of elements within crystal structures of macromolecules.

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 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].

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 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.

The structure of a new seleno­diazo­lium salt derived from the reaction between 2-pyridyl­selenyl chloride and phenyl­seleno­cyanate is described. Halogen–hydrogen, chalcogen–chalcogen, chalcogen–hydrogen and chalcogen–halogen inter­actions are present in the structure.

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.

Guanosine 5′-monophosphate (GMP) synthetase (GuaA) catalyzes the last step of GMP synthesis in the purine nucleotide biosynthetic pathway. In this study, the crystal structure of an XMP-bound form of GuaA from the thermophilic bacterium T. thermophilus HB8 was determined at a resolution of 2.20 Å and that of an apo form was determined at 2.10 Å resolution.

The 2.3 Å resolution ternary structure of the essential P. vivax N-myristoyltransferase with myristoyl-CoA and a peptide-binding domain inhibitor is reported as part of ongoing efforts by the SSGCID for the rational design of new therapeutics for malaria.

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.

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.

A theoretical investigation is presented of the homo-epitaxies among the three {10.4}-cleavage, {01.2}-steep and {01.8}-flat rhombohedra of calcite.

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

The conceptual exploitation of the CIF scheme allows the design of databases without deep programming knowledge. With this approach, the modulated structures open database B-IncStrDB, the official International Union of Crystallography repository for this type of material already available through the Bilbao Crystallographic Server, has been re-implemented.

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

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.

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, using variable-temperature single-crystal and powder neutron diffraction measurements and bulk magnetometry.

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 compound is an example for a chiral-at-metal complex, with the Ru^III atom having an octa­hedral coordination environment by three bidentate ligands.

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

Yb₂Te₃O₉ is isotypic with Tm₂Te₃O₉ and Lu₂Te₃O₉ and crystallizes in the C-type modification of Ln₂Te₃O₉ compounds.

The single-crystal structure elucidation of diplodiatoxin, a toxic metabolite of Diplodia maydis, is described.

In the title compound, a highly fluorescent boron–dipyrromethene dye, the methyl­propionate moieties have different conformations. In the crystal, weak C—H⋯F and C—H⋯O inter­actions link the mol­ecules.

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