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June 2022 issue
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Cover illustration: dnorm surface plot calculated for metalloprotein [Cu(L2)2H2O, where L2 is a new L-alanine ligand [N-(benzo[d][1,3]dioxol-5-ylmethyl)-L-alanine] [see Rey et al. (2022). Acta Cryst. B78, 521–537].
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The crystal structures of (CH3NH3)2Cu(Cl1–xBrx)4 compounds have been investigated by means of synchrotron powder X-ray diffraction and pair distribution function analysis at room temperature. New insights are gained about the structural properties of these compounds, suggesting a monoclinic symmetry induced by the co-operative orbital ordering produced by the Jahn–Teller distortion characterizing the 3d9 Cu2+ ion.
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Single crystals of the N-iodosaccharin–pyridine adduct (NISac·py) undergo reversible mechanical twinning under pressure; the twinned structure is only slightly less stabilized than the untwinned one. Under pressure, the halogen-bonding interactions taking place within the NISac·py complex evolve as a result of changes in the crystalline environment.
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The single-crystal-to-single-crystal phase transition observed for glycyrrhetinic acid isopropyl ester is triggered by temperature change and causes the rebuilding of the structural motifs. The low-temperature phase is isostructural with glycyrrhetinic acid methanol solvate, while the high-temperature phase is isostructural with glycyrrhetinic acid ethyl ester.
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The results of ab initio simulations carried out using density functional theory on two polymorphs of ammonium carbamate are reported. Also reported is a refined crystal structure of deuterated α-ammonium carbamate from high-resolution neutron powder diffraction data, with thermal expansion measurements from 4.2 to 180 K.
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Inspired by the field of high-entropy oxides, garnet crystals from the system (Lu,Y,Ho,Dy,Tb,Gd)3Al5O12 were formulated and grown by the micro-pulling-down method. Crystals with a small rare-earth average ionic radii (AIR) are a single phase, while crystals with a large AIR form a secondary perovskite phase.
A new modulated structure derived from the XA-type Mn2RuSn Heusler compound has been observed and characterized. The structural model has been proposed on the basis of the unit cell of the XA phase and the antiphase boundary shift.
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The structural, spectroscopic and thermal characterization of the novel compounds [Cu(norfloxacin)2]SO4·7H2O and [Cu(NO3)2(tinidazole)2] with potential use as antimicrobial agents is presented.
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Fourteen new belousovite-related compounds have been prepared via melt and evaporation techniques. They adopt the layered structure and constitute a morphotropic series. The apophyllite-type layers in these structures undergo different corrugations, increasing sharply for CsZn(SO4)I.
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A polymorphic transition was found for 3-[1-(t-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid during a grinding process. Metastable and more stable polymorphic structures differ by a molecular conformation and crystal structure organization. Pre-conditions of a polymorphic transition and changes in molecular and crystal structure are studied using experimental and quantum-chemical methods.
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A family of amino-acid-based coordination complexes is presented along with a study of the impact of the structural features delivered by the metal-ion identity and ligand, in their supramolecular and electrochemical properties.
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This work contains new data on the temperature-dependent synthesis of iridium and cobalt complex salts, as well as a detailed study of their thermal properties.
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The crystal structure of samarium iron borate, SmFe3(BO3)4, grown by the solution-melt technique using fluxes based on Bi2Mo3O12 and Li2WO4, was analyzed with regard to the synthesis conditions and temperature. The studies were carried out using energy-dispersive X-ray fluorescence spectroscopy, X-ray spectral energy-dispersive microanalysis, single-crystal X-ray structure analysis and Mössbauer absorption spectroscopy. The characteristic temperatures were calculated.
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The halogen-bonded cocrystal bis(dicyclohexylphenylphosphine)(1,6-diiodoperfluorohexane) is prepared mechanochemically and investigated by X-ray crystallography and solid-state NMR spectroscopy, revealing the presence of a rare C—I⋯P halogen bond.
CCDC reference: 2128052
Density functional theory (DFT) calculations with an advanced meta generalized gradient approximation (mGGA) functional were used to analyze electron trapping in cubic Lu2O3 doped with Hf. Basic `Hf-substitutes-Lu' doping does not correspond to the deep traps observed experimentally in Lu2O3:Tb,Hf and Lu2O3:Pr,Hf, while more complex defects likely do.