Synthesis, structure, and characterisation of a ferromagnetically coupled dinuclear complex containing Co(II) ions in a high spin configuration and thiodiacetate and phenanthroline as ligands and of a series of isomorphous heterodinuclear complexes containing different Co : Zn ratios.

We report the synthesis, crystal structure, and characterisation of a dinuclear Co(II) compound with thiodiacetate (tda) and phenanthroline (phen) as ligands (1), and of a series of metal complexes isomorphous to 1 with different Co : Zn ratios (2, 4 : 1; 3, 1 : 1; 4, 1 : 4; 5, 1 : 10). General characterisation methodologies and X-ray data showed that all the synthesised complexes are isomorphous to Zn(II) and Cu(II) analogues (CSD codes: DUHXEL and BEBQII). 1 consists of centrosymmetric Co(II) ion dimers in which the ions are 3.

One piece of the puzzle: Modeling vector presence and environment reveals seasonality, distribution, and prevalence of sandflies and in an expansion area.

The recent geographic spread of along the borders of Argentina, Brazil and Paraguay has been highlighted. In our previous study, was found in 55 of 123 patches surveyed, and in some patches, sandflies were found at higher densities, forming hotspots. Based on the One Health approach, we investigated the seasonality of the vector, the presence of parasite DNA, and the environmental factors that contribute to vector and parasite dispersal in these previously described hotspots in Foz do Iguaçu, Brazil.

Correction: Effect of non-covalent self-dimerization on the spectroscopic and electrochemical properties of mixed Cu(i) complexes.

[This corrects the article DOI: 10.1039/D2RA05341A.].

Inelastic rotations and pseudoturbulent plastic avalanches in crystals.

Plastic deformations in crystals produce microstructures with randomly oriented patches of unstressed lattice forming complex textures. We use a mesoscopic Landau-type tensorial model of crystal plasticity to show that in such textures rotations can originate from crystallographically exact microslips which self organize in the form of laminates of a pseudotwin type. The formation of such laminates can be viewed as an effective internal "wrinkling" of the crystal lattice.

Effect of non-covalent self-dimerization on the spectroscopic and electrochemical properties of mixed Cu(i) complexes.

A series of six new Cu(i) complexes with ([Cu(-{4-}pyridine-2-yl-methanimine)(PPh)Br]) formulation, where corresponds to a donor or acceptor -substituent, have been synthesized and were used to study self-association effects on their structural and electrochemical properties. X-ray diffraction results showed that in all complexes the packing is organized from a dimer generated by supramolecular π stacking and hydrogen bonding. H-NMR experiments at several concentrations showed that all complexes undergo a fast-self-association monomer-dimer equilibrium in solution, while changes in resonance frequency towards the high or low field in specific protons of the imine ligand allow establishing that dimers have similar structures to those found in the crystal.

Sciopemyia sordellii in the Neotropical region: distribution, biology, and ecology.

The species Sciopemyia sordellii (Diptera, Phlebotominae) is widely distributed throughout the American continent. This raises doubts about their identity as a single biological entity and points to the occurrence of species complex. Here, we review the geographic distribution of S.

'Candidatus Mycoplasma haematonasua' and tick-borne pathogens in ring-tailed coatis (Nasua nasua Linnaeus, 1976) from the Iguaçu National Park, Paraná State, southern Brazil.

The Iguaçu National Park (INP) is the largest remnant of Atlantic Forest in southern Brazil, representing an ecological continuum with Argentina. The INP harbours a diverse fauna, with ring-tailed coatis (Nasua nasua Linnaeus, 1976, Carnivora: Procyonidae) in close contact with tourists either begging and/or snatching food from visitors. A potentially novel haemotropic Mycoplasma sp.

Synthesis and crystallographic, spectroscopic and computational characterization of 3,3',4,4'-substituted biphenyls: effects of OR substituents on the intra-ring torsion angle.

Presented here are the synthesis, characterization and study (using single crystal X-ray diffraction, Raman scattering, quantum mechanics calculations) of the structures of a series of biphenyls substituted in positions 3, 3', 4 and 4' with a variety of R (R = methyl, acetyl, hexyl) groups connected to the biphenyl core through oxygen atoms. The molecular conformation, particularly the torsion angle between aromatic rings has been extensively studied both in the solid as well as in the liquid state. The results show that the compounds appearing as rigorously planar in the solid present instead a twisted conformation in the melt.

Polymorphic forms of bendamustine hydrochloride: crystal structure, thermal properties and stability at ambient conditions.

Crystallographic, thermal and stability analyses are presented of three different anhydrated forms of bendamustine hydrochloride [(I), (III) and (IV)] and a fourth, monohydrated one (II). Since form (I) presents the higher melting point and the higher heat of fusion, according to the `heat of fusion' rule it should be the most stable in thermodynamic terms [Burger & Ramberger (1979). Mikrochim.

'Candidatus Mycoplasma haemosphiggurus' a novel haemoplasma species in orange-spined hairy dwarf porcupines (Sphiggurus villosus) from Southern Brazil.

In Brazil, the orange-spined hairy dwarf porcupine (Sphiggurus villosus) is widely distributed in the Atlantic Rainforest biome being amongst the most frequently road-killed animal. Porcupines may also be commonly found on forest borders and occasionally, near urban areas where human and domestic dogs injuries caused by its spines may occur. Therefore, the aims of this study were (a) to screen porcupines for TBD pathogens and haemoplasmas and (b) to identify the tick species parasitizing these rodents in Paraná State, southern Brazil.

Exchange couplings and quantum phases in two dissimilar arrays of similar copper dinuclear units.

To investigate the magnetic properties and the spin entanglement of dinuclear arrays, we prepared compounds [{Cu(pAB)(phen)H2O}2·NO3·pABH·2H2O], 1, and [Cu2(pAB)2(phen)2pz]n, 2 (pABH = p-aminobenzoic acid, phen = 1,10-phenanthroline and pz = pyrazine). The structure of 1 is known and we report here that of 2. They contain similar dinuclear units of CuII ions with 1/2-spins S1 and S2 bridged by pairs of pAB molecules, with similar intradinuclear exchange and fine interactions , but different 3D crystal arrays with weak interdinuclear exchange J', stronger in 2 than in 1.

Playing around with MP, a tool for the analysis of pseudosymmetry: recurrent appearance of local pseudo-space groups in the asymmetric unit of Z' = 4 structures.

A systematic application of the MP procedure [Baggio (2019). Acta Cryst. C75, 837-850] to a subset of Z' = 4 structures in the literature revealed a number of suggestive properties in many of the cases analysed, which allowed us to conclude that: (i) very few of those structures showed no pseudosymmetry (PS) whatsoever linking any of the possible moiety pairs in the asymmetric unit (AU), the vast majority disclosing, instead, at least two (and frequently more) molecules linked by these PS operations; (ii) on occasion, two pairs of molecules were related, each by the same PS element, enabling the resulting pair of dimers to be viewed locally as a Z' = 2 rather than a Z' = 4 case; (iii) sometimes all four moieties in the AU appeared interrelated by PS relationships, closely suggesting a distribution of symmetry operations as found in real space groups; (iv) in many cases, this resemblance was of a superior quality, leading to surprising local replicas of real space groups in the reduced realm of the AU, thus locally reducing the description to a Z' = 1 one.

Landau-Type Theory of Planar Crystal Plasticity.

We show that nonlinear continuum elasticity can be effective in modeling plastic flows in crystals if it is viewed as a Landau theory with an infinite number of equivalent energy wells whose configuration is dictated by the symmetry group GL(2,Z). Quasistatic loading can be then handled by athermal dynamics, while lattice-based discretization can play the role of regularization. As a proof of principle, we study dislocation nucleation in a homogeneously sheared 2D crystal and show that the global tensorial invariance of the elastic energy foments the development of complexity in the configuration of collectively nucleating defects.

Structural characterization of a hybrid terpyridine-pyrazine ligand and its one-dimensional Zn coordination polymer: a computational approach to conventional and nonconventional intermolecular interactions.

The structures of a new hybrid terpyridine-pyrazine ligand, namely 4'-[4-(pyrazin-2-yl)phenyl]-4,2':6',4''-terpyridine (L2), CHN, and its one-dimensional coordination polymer catena-poly[[bis(acetylacetonato-κO,O')zinc]-μ-4'-[4-(pyrazin-2-yl-κN)phenyl]-4,2':6',4''-terpyridine-κN], [Zn(CHO)(CHN)] or [Zn(acac)(L2)] (Hacac is acetylacetone), are reported. Packing interactions in both crystal structures are analyzed using Hirshfeld surface and enrichment ratio techniques. For the simpler structure of the monomeric ligand, further studies on the interaction hierarchy using the energy framework approach were made.

Dispersion of Leishmania (Leishmania) infantum in central-southern Brazil: Evidence from an integrative approach.

Leishmania (Leishmania) infantum is the zoonotic agent of visceral leishmaniasis (VL), a disease with a global distribution. The transmission scenario of VL has been undergoing changes worldwide, with the biologic cycle invading urbanized areas and dispersing the parasites into other previously free areas. The epidemiological cycle in Brazil has dispersed from the Northeast to other regions of the country.

Crystal structure and pseudosymmetry analysis of the triclinic prodrug cloxazolam (Z' = 4).

The prodrug cloxazolam [systematic name: 13-chloro-2-(2-chlorophenyl)-3-oxa-6,9-diazatricyclo[8.4.0.

A simple graphical method to pinpoint local pseudosymmetries in Z' > 1 cases.

An intuitive method is presented for detecting pseudosymmetries in Z' > 1 cases as a complement to well-proven strategies already available in the literature. It is based in the simple idea that the mid-points between equivalent atoms in symmetrically related molecules are disposed according to simple well-known patterns, which are easily recognizable by optical inspection. A number of Z' = 4 cases in the literature are analyzed, which allows some of the potentialities of the method to be revealed.

Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride.

Presented herein are detailed optical, thermal, spectroscopic and structural analyses of the phase transformation occurring in tapentadol hydrochloride (CHNO·Cl), a phenomenon already reported [Fischer et al. (2006); Patent: WO 2006000441 A2]. The thermal behaviour of the compound was studied using single-crystal X-ray diffraction, differential scanning calorimetry and Raman scattering measurements.

Nutraceutical Effect of Trace Elements as Additional Injectable Doses to Modulate Oxidant and Antioxidant Status, and Improves the Quality of Lamb Meat.

Our study aimed to evaluate whether zinc, copper, selenium, and manganese subcutaneous mineral application (trace elements) reduced mortality, improved performance, and modulated oxidant and antioxidant balance in lamb meat, thereby improving its quality. We divided the 110 newborn Lacaune lambs into two groups: non-treated (control), and treated (application of minerals) with three doses of 0.33 mL/kg of body weight mineral complex on days of life 1, 30, and 60.

The enrichment ratio of atomic contacts in the crystal structure of isomeric, triply protonated, 4'-functionalized terpyridine cations with [ZnCl] as counter-ion.

We report herein the synthesis, crystallographic analysis and a study of the non-covalent inter-actions observed in the new 4'-substituted terpyridine-based derivative bis-[4'-(isoquinolin-2-ium-4-yl)-4,2':6',4''-terpyridine-1,1''-diium] tris-[tetra-chlorido-zincate(II)], (CHN)[ZnCl] or (44TPH)[ZnCl], where (44TPH) is the triply protonated cation 4'-(isoquinolinium-4-yl)-4,2':6',4'' terpyridinium. The compound is similar in its formulation to the recently reported 2,2':6',2'' terpyridinium analogue {bis-[4'-(isoquinolin-2-ium-4-yl)-2,2':6',2''-terpyridine-1,1''-diium] tris-[tetra-chlorido-zincate(II)] monohydrate; Granifo (2017 ▸). C, 1121-1130}, although rather different and much simpler in its structural features, mainly in the number and type of non-covalent inter-actions present, as well as in the supra-molecular structure they define.

Diarylcarbonates are a new class of deubiquitinating enzyme inhibitor.

Promiscuous inhibitors of tyrosine protein kinases, proteases and phosphatases are useful reagents for probing regulatory pathways and stabilizing lysates as well as starting points for the design of more selective agents. Ubiquitination regulates many critical cellular processes, and promiscuous inhibitors of deubiquitinases (DUBs) would be similarly valuable. The currently available promiscuous DUB inhibitors are highly reactive electrophilic compounds that can crosslink proteins.

Impact of Different Dry and Wet Granulation Techniques on Granule and Tablet Properties: A Comparative Study.

Four granulation techniques were compared evaluating their impact on granule properties and the tablet tensile strength. A common formulation was chosen to be processed with both wet and dry granulation techniques: roll compaction/dry granulation, high-shear granulation, twin-screw granulation, and fluidized-bed granulation. The produced granules were characterized in terms of granule size distribution, X-ray powder diffraction, scanning electron microscopy, porosity, and strength.