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Early Career Scientists in Structural Science

This special issue, a collaboration between The German Young Crystallographers and IUCr Journals, celebrates the achievements of early-career researchers across the broad and interdisciplinary field of crystallography. The issue highlights the essential contributions of work from emerging scientists to this field.

Articles cover all areas of crystallography, including chemical and structural crystallography, macromolecular crystallography, powder diffraction, synchrotron and neutron methods, electron crystallography, materials science, instrumentation, quantum crystallography, and computational or data-driven approaches.

invited articles

Structure and intermolecular interactions of the rare amide–pyridine synthon: a cocrystal of nicotinamide and 2-chloro-3-hydroxypyridine

O. Akerele and A. Lemmerer

Considering its low occurrence in the Cambridge Structural Database, is the amide–pyridyl synthon easy to form, and what structural factors affects its interaction energy and its subsequent formation?

CCDC reference: 2433098

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Semi-automated MicroED system unveils multiple polymorphs in fish-derived guanine crystals

M. Nakazawa, S. Hayashi, K. Tanaka, K. Iwasaki, M. Goda, Y. Yamada and N. Adachi

A semi-automated MicroED data collection and processing system was established and shown to be suitable for the structural investigation of submicrometer-scale biogenic crystals.

CCDC references: 2531603; 2531601; 2531593; 2531584; 2531582; 2531579; 2531578; 2531576; 2527795

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Homopolyatomic bismuth cluster compound Bi₈[AlBr₄]₂: synthesis, structural characterization, and electronic structure

S. M. G. K. Samarakoon, C. N. Estrella and S. Baranets

A homopolyatomic bismuth cluster compound, Bi₈[AlBr₄]₂ was successfully synthesized through a one-pot reaction in a Lewis acidic ionic liquid (LAIL) reaction media, and its crystal structure was characterized via single-crystal X-ray diffraction. The electronic structure investigation reveals that the compound exhibits semiconducting behavior with a direct band gap of 1.51 eV.

CCDC reference: 2563714

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Crystal and electronic structure of heteroanionic praseodymium chlorosilicate Pr₃Cl₅[SiO₄]

E. Madura, D. Weng, T. Kandabadage and S. Baranets

A new heteroanionic rare-earth chlorosilicate, Pr₃Cl₅[SiO₄], was synthesized by a self-flux-assisted high-temperature reaction. Single-crystal X-ray diffraction shows that it crystallizes in the orthorhombic space group Pnma and contains orientationally disordered discrete [SiO₄]⁴⁻ tetrahedra within a three-dimensional Pr–Cl/O framework. Electronic structure calculations indicate a wide indirect band gap of ∼4.53 eV, with bonding dominated by strong Si—O interactions.

CCDC reference: 2565032

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Crystal structure and optical properties of a two-dimensional lead(II) chloride porous metal halide semiconductor

A. Azmy and I. Spanopoulos

The structure of a disordered porous metal halide semiconductor, namely, (DHS)₂Pb₅Cl₁₄ (DHS is double-protonated [2.2.2]cryptand), is reported, along with the evaluation of its water stability and its correlation with the composition of the inorganic part.

CCDC reference: 2558390

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Crystal structure determination of an Fe^II azo aldehyde complex [Fe(C₁₄H₁₁N₂O₃)₂(H₂O)₂] by MicroED

K. Ishikawa, F. Yoshizawa, R. Aihara, N. Funato, D. Nakane, T. Akitsu, T. Nakane, A. Kawamoto and G. Kurisu

The title compound, diaquabis{2-formyl-6-methoxy-4-[(E)-2-phenyldiazen-1-yl]phenolato-κ²O¹,O²}iron(II), [Fe(C₁₄H₁₁N₂O₃)₂(H₂O)₂], comprises two bidentate ligands derived from 2-methoxy-4-(phenyldiazenyl)-6-formylphenol and two coordinated water molecules. The crystal structure was determined at 79 K using the MicroED method (λ = 0.02508 Å).

CCDC reference: 2552645

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Synthesis and crystal structure of γ-SrNCN at 38 GPa

L. Brüning, G. Krach, P. L. Jurzick, W. Schnick and M. Bykov

γ-SrNCN was synthesized from a mixture of strontium subnitride (Sr₂N) and tetracyanoethylene (C₆N₄) at 38 (3) GPa in a laser-heated diamond anvil cell. The new polymorph crystallizes in the space group I4/mcm (No. 140), where the Sr²⁺ and NCN²⁻ packing can be derived from the CsCl (B2) structure type.

CCDC reference: 2560951

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Crystal structure of the meso compound (2R,6S)-4-(5-bromopyrimidin-2-yl)-2,6-dimethylmorpholine

P. R. Palme, R. Goddard, M. Leutzsch, A. Richter, P. Imming and R. W. Seidel

The title compound, C₁₀H₁₄N₃OBr, crystallizes in the monoclinic system (space group P2₁/c, Z = 4) with the molecule exhibiting approximate C_S point-group symmetry.

CCDC reference: 2561790

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Synthesis and crystal structure determination of aluminium hydroxide methanesulfonate, Al(OH)(CH₃SO₃)₂

E. Gabilondo and P. S. Halasyamani

An aluminium hydroxide methanesulfonate salt, Al(OH)(CH₃SO₃)₂, crystallizes with one-dimensional chains of AlO₆ connected via hydrogen bonding.

CCDC reference: 2541524

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Bis(diallylcarbamodithioato)(quinaldine)zinc(II)

M. Raduca, S. Shova, F. Dumitrascu, C. Draghici and M. Hrubaru

The crystal structure of the title compound, the heteroleptic complex [Zn(C₇H₁₀NS₂)₂(C₁₀H₉N)] reveals supramolecular dimers established by π–π interactions between adjacent quinaldine units with a centroid–centroid distance of 3.672 (2) Å. The compound crystallizes in the triclinic crystal system, space group P1, with the Zn^II atom exhibiting a trigonal–bipyramidal geometry.

CCDC reference: 2556564

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Crystal structure of carbon–nitrogen hydrolase from Helicobacter pylori G27

A. Srivastava, J. P. Ayanlade, L. Suleiman, H. Udell, J. Abendroth, DJ. Lorimer, T. E Edwards, B. L. Staker, R. Zigweid, S. Subramanian, P. J. Myler, G. Chakafana and O. A. Asojo

H. pylori carbon–nitrogen hydrolase was produced and crystallized, and its 2.1 Å resolution structure is reported.

PDB reference: carbon–nitrogen hydrolase from Helicobacter pylori G27, 6mg6

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Crystal structure of Plasmodium vivax macrophage migration inhibitory factor

A. Nair, M. Lin, A. Srivastava, L. Liu, A. Cooper, K. Battaile, E. Harmon, P. J. Myler, B. L. Staker, S. Lovell, G. Chakafana and O. A. Asojo

The production, crystallization and 1.8 Å resolution crystal structure of macrophage migratory inhibitory factor from P. vivax are reported.

PDB reference: P. vivax MIF, 9b0m

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