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 |

Uncertainties of recalculated bond lengths, angles and polyhedral volumes as implemented in the Crystal Palace program for parametric crystal structure analysis
Crystal Palace is a new Windows program for parametric analysis of least-squares and atomic coordination with estimated standard uncertainties. It allows the easy analysis of how crystal structures change with temperature, pressure or composition.

Topological coordination numbers and coordination reciprocity from electron-density distributions
An approach is presented to calculate topological coordination numbers (tCNs) obeying the principle of coordination reciprocity from solid angles subtended by the interatomic surfaces of electron density (QTAIM) atomic domains. The tCN approach characterizes a compound's coordination situation as a set of sub-coordination scenarios with associated weights, which is considered a suitable input for future AI applications on structure–property relationships.


![]() | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |

Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II)
Multipolar model and Hirshfeld atom refinement are conducted on tetraaquabis(hydrogenmaleato)iron(II) based on a high-resolution X-ray diffraction experiment. Topological analysis is performed on both models. The study evaluates these models by comparing their effectiveness in determining bond lengths, anisotropic displacement parameters, electron densities, and atomic charges.

Shifting and tilting towards enhanced piezoelectricity in high-temperature ceramics: an average structure study of (1 − x)BiFe2/8Ti3/8Mg3/8O3–xTiO3 through X-ray and neutron diffraction
The crystallographic structure of a novel high-TC piezoelectric solid solution is revealed. Detailed structural analysis through X-ray and neutron diffraction provides structural meaning to this material's complex behaviour.
![]() | Acta Crystallographica Section C Acta Crystallographica Section C STRUCTURAL CHEMISTRY |

Synthesis and crystal structures of a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene ligands
The rich redox chemistry of tetraoxolene ligands is harnessed to synthesize a family of bimetallic complexes with phenyl-substituted bridging tetraoxolene and terminal tris[(pyridin-2-yl)methyl]amine ligands.

Synthesis, crystal structure, Hirshfeld surface analysis, experimental and theoretical study of new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate
The crystal structure of the new azo compound methyl 2-{2-[(E)-2-oxo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}benzoate was determined by X-ray diffraction at 173 K. The asymmetric unit is represented in its hydrazoic form. The molecule consists of a benzene ring and a β-naphthol ring which are linked to the hydrazo group and adopts an E conformation with respect to the –N=N– bridge, each molecule has an intramolecular N—H⋯O hydrogen bond in the crystal.
![]() | Acta Crystallographica Section D Acta Crystallographica Section D STRUCTURAL BIOLOGY |

Mechanistic insight into O=O bond formation upon model-independent visualization of coordination geometry and ligand composition of Mn4Ca cofactor in dark-adapted photosystem II structures
Model-independent visualization of OEC-omit electron-density maps of dark-adapted photosystem II reveals inner working of this four-step/four-chamber combustion engine running in a reverse direction.

Robust error calibration for serial crystallography
We present a new error-calibration algorithm for reflection intensities in serial crystallography. We reformulate the mathematical basis of the problem and apply different levels of uncertainty to each observed lattice corresponding to its measurement accuracy. These uncertainties are more consistent with theoretical expectations than the Ev11 error-calibration algorithm previously implemented in cctbx.xfel.merge.
![]() | Acta Crystallographica Section E Acta Crystallographica Section E CRYSTALLOGRAPHIC COMMUNICATIONS |

Structure of (E)-4-amino-5-{[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)imino]methyl}-1-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one: aerial oxidation of 4-aminoantipyrine in dimethylformamide
The formation of the title compound is best explained by the aerial oxidation of the 5-methyl group of 4-aminoantipyrine to an aldehyde group, and subsequent intermolecular Schiff base formation with a second molecule of 4-aminoantipyrine. The reaction only takes place in the presence of dimethylformamide.

Orthorhombic cerium(III) carbonate hydroxide studied by synchrotron powder X-ray diffraction
A synchrotron powder X-ray diffraction study of commercially obtained ‘cerium(III) carbonate hydrate' indicates that multiple Ce-containing phases coexist, none of which are Ce2(CO3)3. The majority phase is an orthorhombic phase of composition CeCO3OH.

Crystal structure, Hirshfeld surface, DFT and molecular docking studies of 4-bromo-2-chlorophenyl (2E)-3-[4-(pentyloxy)phenyl]prop-2-enoate
In the title compound, the aromatic rings are oriented at a dihedral angle of 83.30 (8)°. An intramolecular C—H⋯O contact generates a five-membered S(5) ring motif. In the crystal, C—H⋯O hydrogen bonds link the molecules through R12(6), R22(10), R22(14) hydrogen-bond motifs.


Synthesis, crystal structure and Hirshfeld surface analysis of 2,2-dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-ol
We have isolated and structurally chracterized 2,2-dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-ol by simple hydrogenation of 2,2-dichloro-3,3-diethoxy-1-(4-fluorophenyl)propan-1-one. Hirshfeld surface analysis was performed.
![]() | Acta Crystallographica Section F Acta Crystallographica Section F STRUCTURAL BIOLOGY COMMUNICATIONS |

Structure of a Fe2+-binding-deficient mimiviral collagen lysyl hydroxylase
Fe2+ binding stabilizes collagen lysyl hydroxylase dimers, though the underlying mechanism remains unclear. Here, we show the crystal structure of Fe2+-binding-deficient mimiviral collagen lysyl hydroxylase, highlighting the conformational changes upon Fe2+-binding loss.
![]() | Journal of Applied Crystallography Journal of Applied Crystallography |

Machine Learning-Informed Scattering Correlation Analysis of Sheared Colloids
Machine learning-informed scattering correlation analysis extracts polydispersity and microscopic rearrangements from scattering data, enabling precise insights into dynamic processes in colloidal dispersions

Phase behavior of Silica-PNIPAm nanogels under high hydrostatic pressure
The role of hydrostatic pressure on the structure and dynamics of concentrated silica-PNIPAm nanogels reveals similar characteristics found in temperature-induced phase transitions. In contrast it is characterized by significant aging in glass and gel samples which is absent in the liquid state.

Analyzer-based X-ray phase contrast imaging using the forward-diffracted o-beam in a few-millimetre-thick Bragg-case asymmetrically cut crystal
An analyzer-based X-ray phase contrast imaging experiment employing the forward-diffracted o-beam in a thick Bragg-case asymmetrically cut analyzer crystal has been implemented and tested in a geometry very similar to that used in conventional radiography.

Elongated particles in flow: commentary on small-angle scattering investigations
We critically examine mathematical tools to invert the orientation distribution of flowing elongated objects from anisotropic small angle scattering data. This evaluation aims to advance understanding of the interplay between flow dynamics and object orientation, benefiting fluid dynamics and materials science.

Rheo-SAXS study on electrically responsive hydrogels with shear-induced conductive micellar networks for on-demand drug release
In this study, electrically responsive hydrogels were developed with enhanced on-demand drug release by combining poly(3,4-ethylenedioxythiophene):poly(benzenesulfonate) with Pluronic F127 micelles functionalized with negatively charged benzenesulfonate groups, forming conductive nanonetworks. Evaluations using piroxicam and advanced structural analyses (including rheological small-angle X-ray scattering, rheo-SAXS) revealed that blade-coating fabrication improves conductivity and voltage-triggered drug release efficiency, showcasing the potential for on-demand transdermal drug delivery patches.

Effect of gap design of a double-layer heater on melt flow behavior in a single-crystal furnace
The split-type structure of double-layer heaters can significantly reduce production costs and mitigate dependence on imports, garnering widespread attention in the crystal production industry. This article explores the relationship between gap design and melt flow, in order to provide the currently lacking theoretical basis for the design of double-layer heaters

Interface densification in a microphase-separated diblock copolymer resolved by small-angle X-ray scattering
The electron density distribution along the lamellar normal in a block copolymer, as determined by SAXS, reveals segmental densification at the domain interface. This interfacial densification is attributed to the negative mixing volume in the segmental mixture of the constituent blocks, a distinct characteristic of block copolymers exhibiting lower critical ordering transition or hourglass phase behavior.

Individual dislocation identification in dark-field X-ray microscopy
Experimental and simulated dark-field X-ray microscopy (DFXM) images of isolated dislocations in bulk single-crystal aluminium were combined to identify the Burgers vector, slip plane and line direction of the dislocations. Burgers vector identification missed only the sign, and line direction was determined with an error of less than 10°, sufficient for most applications.

Thermal behavior of römerite over a Mars surface relevant temperature range: single-crystal X-ray and powder X-ray crystallography and magnetic properties
The behavior of römerite, Fe2+Fe3+2(SO4)4(H2O)14, was examined by utilizing in situ single-crystal and powder X-ray diffraction while simultaneously acquiring data upon heating. Römerite is stable under low-vacuum conditions and exhibits a significant negative thermal expansion in the α33 direction throughout the entire temperature range from −173°C to 77°C and on up to decomposition.

more ...
![]() | Journal of Synchrotron Radiation Journal of Synchrotron Radiation |


Optimizing a photon absorber using conformal cooling channels and additive manufacturing in copper
This study optimizes a Diamond Light Source photon absorber using additive manufactured (AM; 3D printing) conformal cooling channels in copper, achieving a maximum temperature drop of 11%, pressure drop reduction of 82% and examination of the AM print quality and its compliance with synchrotron and particle accelerator hardware applications using custom benchmark artefacts. These improvements can reduce thermal fatigue failure, component size, vibrations and energy consumption of absorbers, boosting overall facility efficiency, reliability and beam stability.

Enhancing resolution with the extended image restoration method: strain field energy and correlation length analysis in Bragg coherent X-ray diffraction imaging
The Extended Image Restoration (ExImRes) method has been developed to enhance the spatial resolution of Bragg coherent X-ray diffraction imaging by combining multiple lower-resolution images from the same dataset. Applied to chiral gold and platinum nanoparticles as examples, ExImRes overcomes traditional resolution limits to enable precise calculations of strain field energy and atomic deformation correlation lengths, revealing detailed lattice-scale information previously inaccessible.

50th Anniversary of the Stanford SSRLSynchrotron Radiation and protein crystallography initiative
We provide a historical introduction, our thoughts on the current trends including based on papers in this special issue of the Journal of Synchrotron Radiation celebrating the 50th Anniversary of the Stanford SSRL synchrotron radiation and protein crystallography initiative led by Keith Hodgson.




A large, general and modular DARPin–apoferritin scaffold enables the visualization of small proteins by cryo-EM
This study introduces a modular scaffold strategy utilizing designed ankyrin-repeat proteins (DARPins) and a symmetric apoferritin base to overcome size limitations in single-particle cryo-EM, enabling near-atomic-resolution structural determination of medium-sized proteins like GFP and MBP. The high-symmetry, near-spherical scaffold not only resolves the common preferred-orientation challenges in single-particle cryo-EM but also reduces data-processing demands, offering a versatile platform for structural analysis of diverse proteins.

Instrumentation and methods for efficient time-resolved X-ray crystallography of biomolecular systems with sub-10 ms time resolution
Methods and instrumentation for reaction initiation via mixing followed by rapid cooling allow sample-efficient time-resolved crystallographic studies with sub-10 ms time resolution. The instrumentation is robust, amenable to diverse samples, cost-effective and enables the remote collection of time-resolved X-ray data using standard sample supports and high-throughput cryocrystallography beamlines.

Accurate temperature dependence of structure factors of L-alanine and taurine for quantum crystallography
The temperature dependence of accurate structure factors of L-alanine and taurine was measured at the SPring-8 BL02B1 beamline. The quality of the structure factors is evaluated by charge density and quantum crystallographic studies. The effects of small amounts of twinning on the charge density study for taurine are also described.

Structure of ice VII with Hirshfeld atom refinement
The crystal structure of cubo-ice (ice VII) has been established by single-crystal X-ray diffraction using both synchrotron and laboratory data collected at high pressure. X-ray diffraction data in both cases were refined with Hirshfeld atom refinement. Various structural models including those with `split' positions of atoms were refined.

Additive-driven microwave crystallization of tyramine polymorphs and salts: a quantum crystallography perspective
This study reveals how additives and microwave radiation influence the crystallization of new tyramine polymorphs and their cocrystallization with barbital. The findings provide insights into polymorph stability and offer potential applications in molecular encapsulation and optical materials.
![]() | IUCrData IUCrData |

2′-Amino-5′-benzoyl-5-bromo-6′-methyl-2-oxospiro[indoline-3,4′-pyran]-3′-carbonitrile
In the title compound, the indoline ring system is almost planar, while the pyran ring is in flattened-boat conformation. In the crystal, N—H⋯O and N—H⋯N hydrogen bonds link the molecules, enclosing R22(8) and R22(12) ring motifs, into (001) sheets.

Bis[5-(anthracen-9-ylmethyl)-1,5,9-triazacyclododecan-1-ium] tetrachloridozincate
The structure of the title salt comprising two monoprotonated polyamine ligands and one tetrachlorozincate(II) anion was analyzed and compared with those of structurally related compounds bearing different macrocyclic frameworks and pendant arms. The protonated nitrogen atoms engaged in intramolecular hydrogen bonding with other nitrogen atoms within the macrocyclic ring.

