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 |
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Symmetries and symmetry-generated averages of elastic constants up to the sixth order of nonlinearity for all crystal classes, isotropy and transverse isotropy
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.
Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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Potassium guaninate monohydrate: description and interpretation of an incommensurate modulated high-pressure crystal structure
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.
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Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG
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.
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Low-dimensional metal–organic frameworks: a pathway to design, explore and tune magnetic structures
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.
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Crystal structure of nickel orthovanadate (Ni3V2O8) at 299 (3) K and 1323 (8) K: an X-ray diffraction study
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.
Acta Crystallographica Section C Acta Crystallographica Section C STRUCTURAL CHEMISTRY |
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Structural insights into supramolecular interactions in isostructural salts of 2,4,6-triaminopyrimidinium with various heterocyclic carboxylates
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.
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Hydrogen-bonding interactions in the salts 2,4,6-triaminopyrimidin-1-ium sorbate dihydrate, 2,4,6-triaminopyrimidin-1-ium N-phenylantharanilate and 2,4,6-triaminopyrimidin-1-ium p-toluenesulfonate
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.
Acta Crystallographica Section D Acta Crystallographica Section D STRUCTURAL BIOLOGY |
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Robust and automatic beamstop shadow outlier rejection: combining crystallographic statistics with modern clustering under a semi-supervised learning strategy
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.
Acta Crystallographica Section E Acta Crystallographica Section E CRYSTALLOGRAPHIC COMMUNICATIONS |
research communications (GM)
Crystal structures of seven mixed-valence gold compounds of the form [(R1R2R3PE)2AuI]+[AuIIIX4]− (R = tert-butyl or isopropyl, E = S or Se, and X = Cl or Br)
The ligands at the AuI 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.
research communications (GM)
Synthesis and crystal structure of poly[ethanol(μ-4-methylpyridine N-oxide)di-μ-thiocyanato-cobalt(II)]
In the crystal structure of the title compound, the CoII 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.
research communications (GM)
Synthesis, crystal structure and Hirshfeld surface analysis of (2-amino-1-methylbenzimidazole-κN3)aquabis(4-oxopent-2-en-2-olato-κ2O,O′)nickel(II) ethanol monosolvate
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].
research communications (GO)
Crystal structure and Hirshfeld surface analysis of (E)-N-(2-styrylphenyl)benzenesulfonamide
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.
research communications (GM)
Crystal structures of the (η2:η2-cycloocta-1,5-diene)(η6-toluene)iridium(I) cation and μ-chlorido-iridium(III) complexes of 2-(phosphinito)- and 2-(phosphinomethyl)anthraquinone ligands
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 IrI source in organometallic chemistry.
research communications (GM)
Synthesis, characterization, and crystal structure of hexakis(1-methyl-1H-imidazole-κN3)zinc(II) dinitrate
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.
research communications (GO)
Crystal structure, Hirshfeld surface analysis, and calculations of intermolecular interaction energies and energy frameworks of 1-[(1-hexyl-1H-1,2,3-triazol-4-yl)methyl]-3-(1-methylethenyl)-benzimidazol-2-one
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.
research communications (GM)
Variable temperature studies of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridinesilver(I) hexafluoroantimonate
Structures of tetrapyridinesilver(I) hexafluorophosphate and tetrapyridine silver(I) hexafluoroantimonate are reported from data collected at 300 K and 100 K.
Acta Crystallographica Section F Acta Crystallographica Section F STRUCTURAL BIOLOGY COMMUNICATIONS |
research communications (RC)
First crystal structure of the DUF2436 domain of virulence proteins from Porphyromonas gingivalis
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.
Journal of Applied Crystallography Journal of Applied Crystallography |
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Characterization of sub-micrometre-sized voids in fixed human brain tissue using scanning X-ray microdiffraction
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.
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Link between body-centered cubic–face-centered cubic orientation relationship and austenite morphology in CF8M stainless steel
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.
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Pinhole small-angle neutron scattering-based approach for desmearing slit ultra-small-angle neutron scattering data
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.
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Simulation of diffraction patterns for Ruddlesden–Popper (RP) tetragonal structures with RP faults
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.
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Deconstructing 3D growth rates from transmission microscopy images of facetted crystals captured in situ within supersaturated aqueous solutions
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.
computer programs
SUBGROUPS: a computer tool at the Bilbao Crystallographic Server for the study of pseudo-symmetric or distorted structures
Documentation is presented for the SUBGROUPS tool at the Bilbao Crystallographic Server for automated discovery of the paths for group–subgroup related structures.
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laboratory notes
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Journal of Synchrotron Radiation Journal of Synchrotron Radiation |
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X-ray ghost imaging with a specially developed beam splitter
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.
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High-transmission spectrometer for rapid resonant inelastic soft X-ray scattering (rRIXS) maps
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.
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Tuning structural modulation and magnetic properties in metal–organic coordination polymers [CH3NH3]CoxNi1−x(HCOO)3
We show that the modulated phase transitions in solid solutions of [CH3NH3]CoxNi1−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.
research letters
Structure of MltG from Mycobacterium abscessus reveals structural plasticity between composed domains
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.
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Quantum refinement in real and reciprocal space using the Phenix and ORCA software
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.
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