forthcoming articles

The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.

See also Forthcoming articles in all IUCr journals.

Accepted 3 September 2021

Crystal Engineering of Co-crystal of Nicotinic acid and Pyrogallol: An Experimental and theoretical Electron density Analysis

Experimental and theoretical charge density analysis of a cocrystal between nicotinic acid and pyrogallol provides insight into the mechanism of nucleation and growth of the cocrystal.

Accepted 25 August 2021

Anion substitution and influence of sulfur on the crystal structures, phase transitions, and electronic properties of mixed TiO2/TiS2 compounds

A theoretical investigation of structural and electronic properties of TiO1–xSx (x = 0, 0.25, 0.50, 0.75 and 1) solid solutions is presented. Calculations are performed at the ab initio level using density functional theory and the Crystal17 software.

Accepted 15 August 2021

X-ray restrained extremely localized molecular orbitals for the embedding of quantum mechanical calculations

X-ray restrained extremely localized molecular orbitals (XR-ELMOs) were used in QM/ELMO calculations of excited states to describe the environment of a chromophore. It is demonstrated that the XR-ELMOs can be profitably used for this purpose, also confirming the capability of the X-ray restrained wavefunction approach in capturing environmental effects on the electron density.

Accepted 13 August 2021

Self-assembling of three rare structurally various homomultinuclear CuII complexes derived from a bis­(salamo)-based multioxime ligand


Accepted 10 August 2021

The influence of refinement strategies on the wavefunctions derived from an experiment

The influence of refinement strategies on X-ray wavefunction refinement is analysed. While the Hirshfeld atom refinement always reaches the same results, X-ray constrained wavefunction fitting is extremely sensitive to crystallographic data manipulation as a consequence of the variability of the experimental uncertainties for different resolution intervals.

Accepted 10 August 2021

Spin-resolved charge density and wavefunction refinements using MOLLYNX: a review

This article describes the joint refinement program MOLLYNX dedicated to spin-resolved electron density distribution. Multipole and atomic orbital models are described and applications for organic and inorganic magnetic materials are discussed.

Accepted 9 August 2021

Crystal and magnetic structures of R2Ni1.78In compounds (R = Tb, Ho, Er and Tm)

Magnetic structures in R2Ni1.78In (R = Ho, Er and Tm) are determined from powder neutron diffraction data with the support of symmetry analysis. The results of DC magnetometric measurements for Tm2Ni1.78In are also reported.

Accepted 5 August 2021

Preparation of polyethylene oxide single crystals via liquid gating technology and morphology design strategy

A novel strategy is provided for the preparation of polyethylene oxide (PEO) single crystals, combining liquid casting technology and the self-seeding method. The resulting PEO single crystals exhibit an ordered single-crystal structure.

Accepted 4 August 2021

Analytical description of nanowires. I. Regular cross sections for zincblende and diamond structures.

Regular cross sections of zincblende- and diamond-structured nanowires (NWires) are described, and number series are presented for NWire atoms, for the bonds between these and for the NWire interface bonds for a slab of unit-cell length along the NWire axis, as well as the characteristic lengths and areas of the NWire cross sections. The ratios of internal bonds per NWire atom, of internal to interface bonds and of interface bonds per NWire atom present fundamental tools to interpret any spectroscopic data which depend on the diameter and cross-sectional shape of NWires.

Accepted 3 August 2021

Crystal structure and magnetic properties of the layered hybrid organic–inorganic compounds M2(OH)2(C14H8O4) (M = Mn, Fe)

M2(OH)2(bpdc) (bpdc = bi­phenyl di­carboxyl­ate, C14H8O4) is an uncompensated antiferromagnet crystallizing in space group P1, whereas the isoreticular Mn2(OH)2(bdc) (bdc = benzene di­carboxyl­ate, C8H4O4) crystallizing in C2/m is a compensated antiferromagnet.

Accepted 22 July 2021

A new guaninate hydrate K+·C5H4N5O·H2O: crystal structure from 100 to 300 K in a comparison with 2Na+·C5H3N5O2−·7H2O

A new guanine salt hydrate, K+·C5H4N5O·H2O, was characterized by single-crystal X-ray diffraction in the temperature range 100 K–300 K.

Accepted 18 July 2021

Accurate H-atom parameters for the two polymorphs of L-histi­dine at 5, 105 and 295 K

Single-crystal neutron and X-ray diffraction data for the orthorhombic and monoclinic polymorphs of the amino acid L-histi­dine have been collected at 5, 105 and 295 K. The neutron structural models are com­pared with those refined with the new Hirshfeld atom refinement method implemented in NoSpherA2.


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