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Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206

June 2020 issue

Highlighted illustration

Cover illustration: An epitaxial co-growth of phosphate KAlZn(PO4)2 (celsian structure type) and silicate KAlSi(SiO4)2 (orthoclase structure type) components with closely similar architecture, providing a single diffraction pattern, see Olga Yakubovich et al. [(2020). Acta Cryst. B76, 483–491].

scientific commentaries


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Dudek and coworkers [Acta Cryst. (2020), B76, 322–335] report an integrated X-ray powder diffraction, NMR crystallography and crystal structure prediction study to determine crystal structures that could not have been determined using a single method. This is an important example that nicely illustrates the process of combining techniques and demonstrates the importance of careful validation.

research papers


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Transferable Aspherical Atom Model (TAAM) instead of Independent Atom Model (IAM) applied through DiSCaMB software library in the structure refinement against X-ray diffraction data largely improves the X—H bond lengths and make them comparable to the averaged neutron bond lengths.

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A study on chiral monomolecular compound structures found in the Cambridge Structural Database is presented.

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The crystal structure of malayaite, CaSnOSiO4, at T = 20 K has been refined, based on the presence of satellite reflections with a modulation vector of 0.26b*. The structural modulation is attributed to a soft optic phonon, dominated by motion of the Ca atoms.

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Joint use of an NMR crystallography approach and crystal structure prediction calculations reveals the crystal structures of two previously uncharacterized polymorphs of furazidin.

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The proton-conducting crystal (NH4)4H2(SeO4)3 is examined to check whether its conductivity spectra and the phase transition to the superprotonic phase are sensitive to subtle changes in the crystal structure and proton dynamics caused by various thermodynamic conditions. It is established that the kinetics of this transformation can be described using the Avrami model with an effective Avrami index value associated with homogeneous nucleation and three-dimensional growth of a new phase.

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The solvent-mediated desolvation process of newly discovered lenvatinib DMSO solvate to form II at different water volume fractions and temperatures was investigated. It is confirmed that the activity of water is the most important factor affecting the desolvation process: the desolvation process only occurs when the activity of water is greater than the activity of DMSO, and one new mechanism of solvent-mediated desolvation process was proposed.

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The crystal structure of the nanocrystalline pigment mono­methyl-quinacridone was solved from X-ray powder data. The orientational disorder was investigated using Rietveld refinements, structure refinement to the pair distribution function, and lattice-energy minimizations of various ordered structural models.

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The synthesis, characterization and study of structures from a series of bi­phenyls substituted at positions 3, 3′, 4 and 4′ with groups connected to the bi­phenyl core through oxygen atoms are presented here. The molecular conformation is extensively studied both in the solid as well as in the liquid state, and the effect of different factors (such as packing and chain length) on the torsion angle between aromatic rings is analyzed.

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Most articles dealing with RSi2 and R2TSi3 compounds are only interested in one specific compound or in a series of compounds with varying T elements while keeping R fixed (or vice versa). Here, the focus lies on the complete space of 2:1:3 and 1:2 silicides, discussing various crystallographic properties and reasons for the formation of the different symmetries and superstructures.

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A new ZnII metallocryptand is presented, with an unprecedented diflexure helix.

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A series of chlorido-tri­carbonylrhenium(I) complexes bearing alkyl-substituted N,N′-bis­(benzene)-1,4-di­aza­butadiene ligands were synthesized and structurally and spectroscopically characterized. The intra- and intermolecular interactions of the synthesized complexes were investigated by X-ray diffraction and detailed theoretical studies using the non-covalent interaction index and natural bond orbital methods.

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Crystal structure and microscopic optical properties of anthracene derivative compounds have been investigated using single-crystal synchrotron X-ray diffraction, laser confocal microscopy and fluorescence lifetime imaging microscopy.

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Noncovalent contacts between sulfur atom and various transition metals are recognized and extensively studied using a combination of processing data from Cambridge Structural Database and theoretical calculations. The predominance of semicoordination bond character rather than chalcogen bonding is explored.

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Static charge density representation using the multipole model and DFT is compared to the dynamic representation of the maximum entropy method. The hydroxyl­amine bond is put under a detailed spotlight. Hirshfeld atom refinement is compared to periodic calculations.

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Predictions of coherent interphase boundary orientations and atomic structures are carried out based on purely crystallogeometrical methods. Possible epitaxial interfaces are derived for α-, β, γ-FeSi2 and Si phases to verify the proposed approach and show prospects of iron disilicide heterojunctions synthesis.

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New compounds, KCuAl[PO4]2 (I) and K(Al,Zn)2[(P,Si)O4]2 (II), obtained hydrothermally, were studied by single-crystal X-ray diffraction. Based on its structure, (I) is a potentially electrochemically active material and/or possible low-temperature antiferromagnet. The phase (II) was established to be a product of epitaxial intergrowth of phosphate KAlZn[PO4]2 and silicate KAlSi[SiO4]2 components with close crystal structures, thus providing a single diffraction pattern.

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Undoped and Mg-doped Pr2MoO6 oxymolybdate polycrystals and single crystals have been prepared by solid-state reactions and flux growth. The incorporation of Mg atoms into the structure of Pr2MoO6 results in the partial substitution of Mg atoms for Mo atoms and disordering of the praseodymium and oxygen lattices.

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The crystal structure of the uranyl-phosphate mineral phurcalite is characterised by extensive hydrogen bonding. It comprises a less common type of H2O bonding in solids: a transformer H2O unit (with a three-coordinated O atom), which is not directly linked to any metal cation. This study documents the advantage of combining XRD data and TORQUE calculations, which are significantly less demanding of resources than DFT calculations..
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