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 |
research papers
research papers
research papers
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 |
research papers
research papers
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.
short communications
Search for missing symmetry in the Inorganic Crystal Structure Database (ICSD)
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.
research papers
research papers
research papers
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)2ยท2D2O has been studied by neutron powder diffraction.
research papers
Magnetic structure of the noncentrosymmetric magnet Sr2MnSi2O7 through irreducible representation and magnetic space group analyses
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
research papers
A comprehensive characterization of thiophosgene in the solid state
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.
research papers
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more ...
Acta Crystallographica Section C Acta Crystallographica Section C STRUCTURAL CHEMISTRY |
research papers
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.
research papers
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 |
research papers
research papers
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)
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 (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 (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 (GO)
Coupling between 2-pyridylselenyl chloride and phenylselenocyanate: synthesis, crystal structure and non-covalent interactions
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.
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)
Crystal structure of guanosine 5′-monophosphate synthetase from the thermophilic bacterium Thermus thermophilus HB8
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.
research communications (RC)
Ternary structure of Plasmodium vivax N-myristoyltransferase with myristoyl-CoA and inhibitor IMP-0001173
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.
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 |
research papers
research papers
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.
research papers
research papers
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.
research papers
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.
research papers
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.
research papers
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.
CIF applications
Towards dynamically configured databases for CIFs: the new modulated structures open database at the Bilbao Crystallographic Server
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.
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Journal of Synchrotron Radiation Journal of Synchrotron Radiation |
research papers
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.
research papers
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.
research papers
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, using variable-temperature single-crystal and powder neutron diffraction measurements and bulk magnetometry.
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.
research papers
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.
IUCrData IUCrData |
data reports (HM)
Δ-Bis[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato-κ2N,O1](1,10-phenanthroline-κ2N,N′)ruthenium(III) hexafluoridophosphate
The title compound is an example for a chiral-at-metal complex, with the RuIII atom having an octahedral coordination environment by three bidentate ligands.
data reports (HI)
data reports (HI)
data reports (HO)
data reports (HO)
Redetermined structure of methyl 3-{4,4-difluoro-2-[2-(methoxycarbonyl)ethyl]-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacen-6-yl}propionate
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.
data reports (HO)