forthcoming articles

The following articles are a selection of those recently accepted for publication in IUCr journals.

Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES
Accepted 29 August 2024

Structure of face-centred icosahedral quasicrystals with cluster close packing

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

Accepted 22 August 2024

An alternative method to the Takagi–Taupin equations for studying dark-field X-ray microscopy of deformed crystals


Accepted 13 August 2024

Influence of device configuration and noise on a machine learning predictor for the selection of nanoparticle small-angle X-ray scattering models


Accepted 2 August 2024

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.
Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 4 September 2024

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.

Accepted 24 August 2024

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.

Accepted 17 August 2024

Analysis of magnetic structures in JANA2020

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

Accepted 15 August 2024

Synthesis and structural study of the partially disordered complex hexagonal phase δ1-MnZn9.7

A detailed structural characterization of the MnZn10–x (x = 0.3) phase is presented.

Accepted 15 August 2024

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.

Accepted 30 July 2024

The seventh blind test of crystal structure prediction: structure generation methods

Lily M. Hunnisett, Jonas Nyman, Nicholas Francia, Nathan S. Abraham, Claire S. Adjiman, Srinivasulu Aitipamula, Tamador Alkhidir, Mubarak Almehairbi, Andrea Anelli, Dylan M. Anstine, John E. Anthony, Joseph E. Arnold, Faezeh Bahrami, Michael A. Bellucci, Rajni M. Bhardwaj, Imanuel Bier, Joanna A. Bis, A. Daniel Boese, David H. Bowskill, James Bramley, Jan Gerit Brandenburg, Doris E. Braun, Patrick W. V. Butler, Joseph Cadden, Stephen Carino, Eric J. Chan, Chao Chang, Bingqing Cheng, Sarah M. Clarke, Simon J. Coles, Richard I. Cooper, Ricky Couch, Ramon Cuadrado, Tom Darden, Graeme M. Day, Hanno Dietrich, Yiming Ding, Antonio DiPasquale, Bhausaheb Dhokale, Bouke P. van Eijck, Mark R. J. Elsegood, Dzmitry Firaha, Wenbo Fu, Kaori Fukuzawa, Joseph Glover, Hitoshi Goto, Chandler Greenwell, Rui Guo, Jürgen Harter, Julian Helfferich, Detlef W. M. Hofmann, Johannes Hoja, John Hone, Richard Hong, Geoffrey Hutchison, Yasuhiro Ikabata, Olexandr Isayev, Ommair Ishaque, Varsha Jain, Yingdi Jin, Aling Jing, Erin R. Johnson, Ian Jones, K. V. Jovan Jose, Elena A. Kabova, Adam Keates, Paul F. Kelly, Dmitry Khakimov, Stefanos Konstantinopoulos, Liudmila N. Kuleshova, He Li, Xiaolu Lin, Alexander List, Congcong Liu, Yifei Michelle Liu, Zenghui Liu, Zhi-Pan Liu, Joseph W. Lubach, Noa Marom, Alexander A. Maryewski, Hiroyuki Matsui, Alessandra Mattei, R. Alex Mayo, John W. Melkumov, Sharmarke Mohamed, Zahrasadat Momenzadeh Abardeh, Hari S. Muddana, Naofumi Nakayama, Kamal Singh Nayal, Marcus A. Neumann, Rahul Nikhar, Shigeaki Obata, Dana O'Connor, Artem R. Oganov, Koji Okuwaki, Alberto Otero-de-la-Roza, Constantinos C. Pantelides, Sean Parkin, Chris J. Pickard, Luca Pilia, Tatyana Pivina, Rafał Podeszwa, Alastair J. A. Price, Louise S. Price, Sarah L. Price, Michael R. Probert, Angeles Pulido, Gunjan Rajendra Ramteke, Atta Ur Rehman, Susan M. Reutzel-Edens, Jutta Rogal, Marta J. Ross, Adrian F. Rumson, Ghazala Sadiq, Zeinab M. Saeed, Alireza Salimi, Matteo Salvalaglio, Leticia Sanders de Almada, Kiran Sasikumar, Sivakumar Sekharan, Cheng Shang, Kenneth Shankland, Kotaro Shinohara, Baimei Shi, Xuekun Shi, A. Geoffrey Skillman, Hongxing Song, Nina Strasser, Jacco van de Streek, Isaac J. Sugden, Guangxu Sun, Krzysztof Szalewicz, Benjamin I. Tan, Lu Tan, Frank Tarczynski, Christopher R. Taylor, Alexandre Tkatchenko, Rithwik Tom, Mark E. Tuckerman, Yohei Utsumi, Leslie Vogt-Maranto, Jake Weatherston, Luke J. Wilkinson, Robert D. Willacy, Lukasz Wojtas, Grahame R. Woollam, Zhuocen Yang, Etsuo Yonemochi, Xin Yue, Qun Zeng, Yizu Zhang, Tian Zhou, Yunfei Zhou, Roman Zubatyuk and Jason C. Cole
The results of the seventh blind test of crystal structure prediction are presented, focusing on structure generation methods.

Accepted 16 July 2024

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.
Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 9 September 2024

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.

Accepted 8 September 2024

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.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 27 August 2024

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.
Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 17 September 2024

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, EX and Br⋯Br.

Accepted 16 September 2024

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.

Accepted 12 September 2024

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].

Accepted 11 September 2024

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.

Accepted 11 September 2024

Crystal structures of the (η22-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.

Accepted 9 September 2024

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[\overline{3}] has been synthesized and its structure determined.

Accepted 4 September 2024

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.

Accepted 17 July 2024

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.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 17 August 2024

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 logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 13 September 2024

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.

Accepted 7 September 2024

Electronic angle focusing for neutron time-of-flight powder diffractometers

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

Accepted 23 August 2024

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.

Accepted 23 August 2024

Data quality in laboratory convergent-beam X-ray total scattering

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

Accepted 23 August 2024

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.

Accepted 19 August 2024

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.

Accepted 17 August 2024

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.

Accepted 15 August 2024

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.

Accepted 12 August 2024

Measurable structure factors of dense dispersions containing polydisperse optically inhomogeneous particles

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

Accepted 7 August 2024

Use of a confocal optical device for centring a diamond anvil cell in single-crystal X-ray diffraction experiments

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

more ...
Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 22 August 2024

Coprecipitation of Ce(III) oxide with UO2


Accepted 15 August 2024

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.

Accepted 15 August 2024

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.
IUCrJ
Accepted 17 September 2024

Using deep-learning predictions reveals a large number of register errors in PDB depositions

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

Accepted 30 August 2024

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.

Accepted 25 August 2024

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.

Accepted 23 August 2024

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.
Journal logoIUCrData
IUCrData

Accepted 16 September 2024

Di-μ-adipato-κ4O1,O1′:O6,O6′-bis­[(2,2′-di­pyridyl­amine-κ2N,N′)zinc(II)] trihydrate

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

Accepted 11 September 2024

Ti4Fe2C0.82O0.18

Ti4Fe2C0.82O0.18 is the first example where C and O atoms co-occupy the same site in filled Ti2Fe structures.

Accepted 2 September 2024

2-Bromo­acetamide

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


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