The Mycobacterium tuberculosis trifunctional enzyme (MtTFE) is an α2β2 tetrameric enzyme in which the α-chain harbors the 2E-enoyl-CoA hydratase (ECH) and 3S-hydroxyacyl-CoA dehydrogenase (HAD) active sites, and the β-chain provides the 3-ketoacyl-CoA thiolase (KAT) active site. Linear, medium-chain and long-chain 2E-enoyl-CoA molecules are the preferred substrates of MtTFE. Previous crystallographic binding and modeling studies identified binding sites for the acyl-CoA substrates at the three active sites, as well as the NAD binding pocket at the HAD active site. These studies also identified three additional CoA binding sites on the surface of MtTFE that are different from the active sites. It has been proposed that one of these additional sites could be of functional relevance for the substrate channeling (by surface crawling) of reaction intermediates between the three active sites. Here, 226 fragments were screened in a crystallographic fragment-binding study of MtTFE crystals, resulting in the structures of 16 MtTFE–fragment complexes. Analysis of the 121 fragment-binding events shows that the ECH active site is the `binding hotspot' for the tested fragments, with 41 binding events. The mode of binding of the fragments bound at the active sites provides additional insight into how the long-chain acyl moiety of the substrates can be accommodated at their proposed binding pockets. In addition, the 20 fragment-binding events between the active sites identify potential transient binding sites of reaction intermediates relevant to the possible channeling of substrates between these active sites. These results provide a basis for further studies to understand the functional relevance of the latter binding sites and to identify substrates for which channeling is crucial.

A key prerequisite for the successful application of protein crystallography in drug discovery is to establish a robust crystallization system for a new drug-target protein fast enough to deliver crystal structures when the first inhibitors have been identified in the hit-finding campaign or, at the latest, in the subsequent hit-to-lead process. The first crucial step towards generating well folded proteins with a high likelihood of crystallizing is the identification of suitable truncation variants of the target protein. In some cases an optimal length variant alone is not sufficient to support crystallization and additional surface mutations need to be introduced to obtain suitable crystals. In this contribution, four case studies are presented in which rationally designed surface modifications were key to establishing crystallization conditions for the target proteins (the protein kinases Aurora-C, IRAK4 and BUB1, and the KRAS–SOS1 complex). The design process which led to well diffracting crystals is described and the crystal packing is analysed to understand retrospectively how the specific surface mutations promoted successful crystallization. The presented design approaches are routinely used in our team to support the establishment of robust crystallization systems which enable structure-guided inhibitor optimization for hit-to-lead and lead-optimization projects in pharmaceutical research.

β-Glucosidase from the thermophilic bacterium Caldicellulosiruptor saccharo­lyticus (Bgl1) has been denoted as having an attractive catalytic profile for various industrial applications. Bgl1 catalyses the final step of in the decomposition of cellulose, an unbranched glucose polymer that has attracted the attention of researchers in recent years as it is the most abundant renewable source of reduced carbon in the biosphere. With the aim of enhancing the thermostability of Bgl1 for a broad spectrum of biotechnological processes, it has been subjected to structural studies. Crystal structures of Bgl1 and its complex with glucose were determined at 1.47 and 1.95 Å resolution, respectively. Bgl1 is a member of glycosyl hydrolase family 1 (GH1 superfamily, EC 3.2.1.21) and the results showed that the 3D structure of Bgl1 follows the overall architecture of the GH1 family, with a classical (β/α)8 TIM-barrel fold. Comparisons of Bgl1 with sequence or structural homologues of β-glucosidase reveal quite similar structures but also unique structural features in Bgl1 with plausible functional roles.

Most scientific facilities produce large amounts of heterogeneous data at a rapid pace. Managing users, instruments, reports and invoices presents additional challenges. To address these challenges, EMhub, a web platform designed to support the daily operations and record-keeping of a scientific facility, has been introduced. EMhub enables the easy management of user information, instruments, bookings and projects. The application was initially developed to meet the needs of a cryoEM facility, but its functionality and adaptability have proven to be broad enough to be extended to other data-generating centers. The expansion of EMHub is enabled by the modular nature of its core functionalities. The application allows external processes to be connected via a REST API, automating tasks such as folder creation, user and password generation, and the execution of real-time data-processing pipelines. EMhub has been used for several years at the Swedish National CryoEM Facility and has been installed in the CryoEM center at the Structural Biology Department at St. Jude Children's Research Hospital. A fully automated single-particle pipeline has been implemented for on-the-fly data processing and analysis. At St. Jude, the X-Ray Crystallography Center and the Single-Molecule Imaging Center have already expanded the platform to support their operational and data-management workflows.

This paper uses deep learning to present a proof-of-concept for data-driven chemistry in single-molecule magnets (SMMs). Previous discussions within SMM research have proposed links between molecular structures (crystal structures) and single-molecule magnetic properties; however, these have only interpreted the results. Therefore, this study introduces a data-driven approach to predict the properties of SMM structures using deep learning. The deep-learning model learns the structural features of the SMM molecules by extracting the single-molecule magnetic properties from the 3D coordinates presented in this paper. The model accurately determined whether a molecule was a single-molecule magnet, with an accuracy rate of approximately 70% in predicting the SMM properties. The deep-learning model found SMMs from 20 000 metal complexes extracted from the Cambridge Structural Database. Using deep-learning models for predicting SMM properties and guiding the design of novel molecules is promising.

Evidence that the electronic structure of atoms persists in molecules to a much greater extent than has been usually admitted is presented. This is achieved by resorting to N-electron real-space descriptors instead of one- or at most two-particle projections like the electron or exchange-correlation densities. Here, the 3N-dimensional maxima of the square of the wavefunction, the so-called Born maxima, are used. Since this technique is relatively unknown to the crystallographic community, a case-based approach is taken, revisiting first the Born maxima of atoms in their ground state and then some of their excited states. It is shown how they survive in molecules and that, beyond any doubt, the distribution of electrons around an atom in a molecule can be recognized as that of its isolated, in many cases excited, counterpart, relating this fact with the concept of energetic promotion. Several other cases that exemplify the applicability of the technique to solve chemical bonding conflicts and to introduce predictability in real-space analyses are also examined.

Metal-based complexes with their unique chemical properties, including multiple oxidation states, radio-nuclear capabilities and various coordination geometries yield value as potential pharmaceuticals. Understanding the interactions between metals and biological systems will prove key for site-specific coordination of new metal-based lead compounds. This study merges the concepts of target coordination with fragment-based drug methodologies, supported by varying the anomalous scattering of rhenium along with infrared spectroscopy, and has identified rhenium metal sites bound covalently with two amino acid types within the model protein. A time-based series of lysozyme-rhenium-imidazole (HEWL-Re-Imi) crystals was analysed systematically over a span of 38 weeks. The main rhenium covalent coordination is observed at His15, Asp101 and Asp119. Weak (i.e. noncovalent) interactions are observed at other aspartic, asparagine, proline, tyrosine and tryptophan side chains. Detailed bond distance comparisons, including precision estimates, are reported, utilizing the diffraction precision index supplemented with small-molecule data from the Cambridge Structural Database. Key findings include changes in the protein structure induced at the rhenium metal binding site, not observed in similar metal-free structures. The binding sites are typically found along the solvent-channel-accessible protein surface. The three primary covalent metal binding sites are consistent throughout the time series, whereas binding to neighbouring amino acid residues changes through the time series. Co-crystallization was used, consistently yielding crystals four days after setup. After crystal formation, soaking of the compound into the crystal over 38 weeks is continued and explains these structural adjustments. It is the covalent bond stability at the three sites, their proximity to the solvent channel and the movement of residues to accommodate the metal that are important, and may prove useful for future radiopharmaceutical development including target modification.

A new polymorph of 1,3-diacetylpyrene has been obtained from its melt and thoroughly characterized using single-crystal X-ray diffraction, steady-state UV–Vis spectroscopy and periodic density functional theory calculations. Experimental studies covered the temperature range from 90 to 390 K and the pressure range from atmospheric to 4.08 GPa. Optimal sample placement in a diamond anvil cell according to our previously presented methodology ensured over 80% data coverage up to 0.8 Å for a monoclinic sample. Unrestrained Hirshfeld atom refinement of the high-pressure crystal structures was successful and anharmonic behavior of carbonyl oxygen atoms was observed. Unlike the previously characterized polymorph, the structure of 2°AP-β is based on infinite π-stacks of antiparallel 2°AP molecules. 2°AP-β displays piezochromism and piezofluorochromism which are directly related to the variation in interplanar distances within the π-stacking. The importance of weak intermolecular interactions is reflected in the substantial negative thermal expansion coefficient of −55.8 (57) MK−1 in the direction of C—H⋯O interactions.

Three solid solutions of [CH3NH3]CoxNi1−x(HCOO)3, with x = 0.25 (1), x = 0.50 (2) and x = 0.75 (3), were synthesized and their nuclear structures and magnetic properties were characterized using single-crystal neutron diffraction and magnetization measurements. At room temperature, all three compounds crystallize in the Pnma orthorhombic space group, akin to the cobalt and nickel end series members. On cooling, each compound undergoes a distinct series of structural transitions to modulated structures. Compound 1 exhibits a phase transition to a modulated structure analogous to the pure Ni compound [Cañadillas-Delgado, L., Mazzuca, L., Fabelo, O., Rodríguez-Carvajal, J. & Petricek, V. (2020). Inorg. Chem. 59, 17896–17905], whereas compound 3 maintains the behaviour observed in the pure Co compound reported previously [Canadillas-Delgado, L., Mazzuca, L., Fabelo, O., Rodriguez-Velamazan, J. A. & Rodriguez-Carvajal, J. (2019). IUCrJ, 6, 105–115], although in both cases the temperatures at which the phase transitions occur differ slightly from the pure phases. Monochromatic neutron diffraction measurements showed that the structural evolution of 2 diverges from that of either parent compound, with competing hydrogen bond interactions that drive the modulation throughout the series, producing a unique sequence of phases. It involves two modulated phases below 96 (3) and 59 (3) K, with different q vectors, similar to the pure Co compound (with modulated phases below 128 and 96 K); however, it maintains the modulated phase below magnetic order [at 22.5 (7) K], resembling the pure Ni compound (which presents magnetic order below 34 K), resulting in an improper modulated magnetic structure. Despite these large-scale structural changes, magnetometry data reveal that the bulk magnetic properties of these solid solutions form a linear continuum between the end members. Notably, doping of the metal site in these solid solutions allows for tuning of bulk magnetic properties, including magnetic ordering temperature, transition temperatures and the nature of nuclear phase transitions, through adjustment of metal ratios.

Density functional theory methods are applied to crystal structures and stabilities of phases from the aleksite homologous series, PbnBi4Te4Sn+2 (n = homologue number). The seven phases investigated correspond to n = 0 (tetradymite), 2 (aleksite-21R and -42R), 4 (saddlebackite-9H and -18H), 6 (unnamed Pb6Bi4Te4S8), 8 (unnamed Pb8Bi4Te4S10), 10 (hitachiite) and 12 (unnamed Pb12Bi4Te4S14). These seven phases correspond to nine single- or double-module structures, each comprising an odd number of atom layers, 5, 7, (5.9), 9, (7.11), 11, 13, 15 and 17, expressed by the formula: S(MpXp+1)·L(Mp+1Xp+2), where M = Pb, Bi and X = Te, S, p ≥ 2, and S and L = number of short and long modules, respectively. Relaxed structures show a and c values within 1.5% of experimental data; a and the interlayer distance dsub decrease with increasing PbS content. Variable Pb—S bond lengths contrast with constant Pb—S bond lengths in galena. All phases are n-fold superstructures of a rhombohedral subcell with c/3 = dsub*. Electron diffraction patterns show two brightest reflections at the centre of dsub*, described by the modulation vector qF = (i/N) · dsub*, i = S + L. A second modulation vector, q = γ · csub*, shows a decrease in γ, from 1.8 to 1.588, across the n = 0 to n = 12 interval. The linear relationship between γ and dsub allows the prediction of any theoretical phases beyond the studied compositional range. The upper PbS-rich limit of the series is postulated as n = 398 (Pb398Bi4Te4S400), a phase with dsub (1.726 Å) identical to that of trigonal PbS within experimental error. The aleksite series is a prime example of mixed layer compounds built with accretional homology principles.

In the course of an investigation of the supramolecular behaviour of copper(II) complexes with the 5-phenyl­imidazole/perchlorate ligand system (`blend') remarkable solvatomorphism has been observed. By employing a variety of crystallization solvents (polar protic, polar/non-polar aprotic), a series of 12 crystalline solvatomorphs with the general formula [Cu(ClO4)2(LH)4]·x(solvent) have been obtained [LH = 5-phenyl­imidazole, x(solvent) = 3.3(H2O) (1), 2(methanol) (2), 2(ethanol) (3), 2(1-propanol) (4), 2(2-propanol) (5), 2(2-butanol) (6), 2(di­methyl­formamide) (7), 2(acetone) (8), 2(tetra­hydro­furane) (9), 2(1,4-dioxane) (10), 2(ethyl acetate) (11) and 1(di­ethyl ether) (12)]. The structures have been solved using single-crystal X-ray diffraction and the complexes were characterized by thermal analysis and infrared spectroscopy. The solvatomorphs are isostructural (triclinic, P1), with the exception of compound 9 (monoclinic, P21/n). The supramolecular structures and the role of the various solvents is discussed. All potential hydrogen-bond functionalities, both of the [Cu(ClO4)2(LH)4] units and of the solvents, are utilized in the course of the crystallization process. The supramolecular assembly in all structures is directed by strong recurring Nimidazole–H⋯Operchlorate motifs leading to robust scaffolds composed of the [Cu(ClO4)2(LH)4] host complexes. The solvents are located in channels and, with the exception of the disordered waters in 1 and the di­ethyl ether in 12, participate in hydrogen-bonding formation with the [Cu(ClO4)2(LH)4] complexes, serving as both hydrogen-bond acceptors and donors (for the polar protic solvents in 2–6), or solely as hydrogen-bond acceptors (for the polar/non-polar aprotic solvents in 7–11), linking the complexes and contributing to the stability of the crystalline compounds.

Magnetic materials featuring triangular arrangements of spins are frequently investigated as platforms hosting magnetic frustration. Hexagonal perovskites with ordered vacancies serve as excellent candidates for two-dimensional triangular magnetism due to the considerable separation of the magnetic planes. In this work, the effects of chemical pressure on the ferromagnetic ground state of Ba2La2NiW2O12 by substitution of Ba2+ with Sr2+ to produce Sr2La2NiW2O12 are investigated. The two materials are characterized using synchrotron-based XRD, XANES and EXAFS in addition to magnetometry in order to correlate their crystal structures and magnetic properties. Both materials form in space group R3, yet as a result of the enhanced bending of key bond angles due to the effects of chemical pressure, the TC value of the magnetic Ni2+ sublattice is reduced from ∼6 K in Ba2La2NiW2O12 to 4 K in Sr2La2NiW2O12.

We report the synthesis and structures of two transition-metal complexes involving 2-(2-hy­droxy­phen­yl)benzimidazole (2hpbi – a ligand of inter­est for its photoluminescent applications), with cobalt, namely, bis­[μ-2-(1H-1,3-benzo­diazol-2-yl)phenolato]bis­[ethanol(thio­cyanato)­cobalt(II)], [Co2(C13H9N2O)2(NCS)2(C2H6O)2], (1), and manganese, namely, bis­[μ-2-(1H-1,3-benzo­diazol-2-yl)phenolato]bis­{[2-(1H-1,3-benzo­diazol-2-yl)phenolato](thio­cyanato)­mang­an­ese(III)} dihydrate, [Mn2(C13H9N2O)4(NCS)2]·2H2O, (2). These structures are two recent examples of a fruitful collaboration between researchers at the Laboratoire de Chimie de Coordination Organique/Organic Coordination Chemistry Laboratory (LCCO), University of Dakar, Senegal and the National Crystallography Service (NCS), School of Chemistry, University Southampton, UK. This productive partnership was forged through meeting at Pan-African Conferences on Crystallography and quickly grew as the plans for the AfCA (African Crystallographic Association) developed. This article therefore also showcases this productive partnership, in celebration of the IUCr's 75 year anniversary and the recent inclusion of AfCA as a Regional Associate of the IUCr.

Reaction of FeCl2·4H2O with KSCN and 3-cyano­pyridine (pyridine-3-carbo­nitrile) in ethanol accidentally leads to the formation of single crystals of Fe(NCS)(Cl)(3-cyano­pyridine)4 or [FeCl(NCS)(C6H4N2)4]. The asymmetric unit of this compound consists of one FeII cation, one chloride and one thio­cyanate anion that are located on a fourfold rotation axis as well as of one 3-cyano­pyridine coligand in a general position. The FeII cations are sixfold coordinated by one chloride anion and one terminally N-bonding thio­cyanate anion in trans-positions and four 3-cyano­pyridine coligands that coordinate via the pyridine N atom to the FeII cations. The complexes are arranged in columns with the chloride anions, with the thio­cyanate anions always oriented in the same direction, which shows the non-centrosymmetry of this structure. No pronounced inter­molecular inter­actions are observed between the complexes. Initially, FeCl2 and KSCN were reacted in a 1:2 ratio, which lead to a sample that contains the title compound as the major phase together with a small amount of an unknown crystalline phase, as proven by powder X-ray diffraction (PXRD). If FeCl2 and KSCN is reacted in a 1:1 ratio, the title compound is obtained as a nearly pure phase. IR investigations reveal that the CN stretching vibration for the thio­cyanate anion is observed at 2074 cm−1, and that of the cyano group at 2238 cm−1, which also proves that the anionic ligands are only terminally bonded and that the cyano group is not involved in the metal coordination. Measurements with thermogravimetry and differential thermoanalysis reveal that the title compound decomposes at 169°C when heated at a rate of 4°C min−1 and that the 3-cyano­pyridine ligands are emitted in two separate poorly resolved steps. After the first step, an inter­mediate compound with the composition Fe(NCS)(Cl)(3-cyano­pyridine)2 of unknown structure is formed, for which the CN stretching vibration of the thio­cyanate anion is observed at 2025 cm−1, whereas the CN stretching vibration of the cyano group remain constant. This strongly indicates that the FeII cations are linked by μ-1,3-bridg­ing thio­cyanate anions into chains or layers.

In the title mol­ecule, C7H7N3O, the pyrimidine ring is essentially planar, with the propynyl group rotated out of this plane by 15.31 (4)°. In the crystal, a tri-periodic network is formed by N—H⋯O, N—H⋯N and C—H⋯O hydrogen-bonding and slipped π–π stacking inter­actions, leading to narrow channels extending parallel to the c axis. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H⋯H (36.2%), H⋯C/C⋯H (20.9%), H⋯O/O⋯H (17.8%) and H⋯N/N⋯H (12.2%) inter­actions, showing that hydrogen-bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicates that the stabilization is dominated by the electrostatic energy contributions. The mol­ecular structure optimized by density functional theory (DFT) calculations at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined structure in the solid state. The HOMO–LUMO behaviour was also elucidated to determine the energy gap.

The ternary magnesium/lithium boride, MgxLi3 − xB48 − y (x = 1.11, y = 0.40, idealized formula MgLi2B48), crystallizes as its own structure type in P43212, which is closely related to the structural family comprising α-AlB12, Be0.7Al1.1B22 and tetra­gonal β-boron. The asymmetric unit of title structure contains two statistical mixtures Mg/Li in Wyckoff sites 8b with relative occupancies Mg:Li = 0.495 (9):0.505 (9) and 4a with Mg:Li = 0.097 (8):0.903 (8). The boron atoms occupy 23 8b sites and two 4a sites. One of the latter sites has a partial occupancy factor of 0.61 (2). Both unique Mg/Li atoms adopt a twelvefold coordination environment in the form of truncated tetra­hedra (Laves polyhedra). These polyhedra are connected by triangular faces to four [B12] icosa­hedra. The boron atoms exhibit four kinds of polyhedra, namely penta­gonal pyramid (coordination number CN = 6), distorted tetra­gonal pyramid (CN = 5), bicapped hexa­gon (CN = 8) and gyrobifastigium (CN = 8). At the gas hydrogenation of MgLi2B48 alloy, formation of the eutectic composite hydride LiBH4+Mg(BH4)2 and amorphous boron is observed. In the temperature range 543–623 K, the hydride eutectics decompose, forming MgH2, LiH, MgB4, B and H2.

The title complex, [ZnCl(C12H15N3O2)2][ZnCl3(CH3CN)], was synthesized and its structure was fully characterized through single-crystal X-ray diffraction analysis. The complex crystallizes in the ortho­rhom­bic system, space group Pbca (61), with a central zinc atom coordinating one chlorine atom and two pyrrolidinyl-4-meth­oxy­phenyl azoformamide ligands in a bidentate manner, utilizing both the nitro­gen and oxygen atoms in a 1,3-heterodiene (N=N—C=O) motif for coordinative bonding, yielding an overall positively (+1) charged complex. The complex is accompanied by a [(CH3CN)ZnCl3]− counter-ion. The crystal data show that the harder oxygen atoms in the heterodiene zinc chelate form bonding inter­actions with distances of 2.002 (3) and 2.012 (3) Å, while nitro­gen atoms are coordinated by the central zinc cation with bond lengths of 2.207 (3) and 2.211 (3) Å. To gain further insight into the inter­molecular inter­actions within the crystal, Hirshfeld surface analysis was performed, along with the calculation of two-dimensional fingerprint plots. This analysis revealed that H⋯H (39.9%), Cl⋯H/H⋯Cl (28.2%) and C⋯H/H⋯C (7.2%) inter­actions are dominant. This unique crystal structure sheds light on arrangement and bonding inter­actions with azo­formamide ligands, and their unique qualities over similar semicarbazone and azo­thio­formamide structures.

The title compound, [Co(NCS)2(C6H7NO)]n or Co(NCS)2(2-methyl­pyridine N-oxide), was prepared by the reaction of Co(NCS)2 and 2-methyl­pyridine N-oxide in methanol. All crystals obtained by this procedure show reticular pseudo-merohedric twinning, but after recrystallization, one crystal was found that had a minor component with only a very few overlapping reflections. The asymmetric unit consists of one CoII cation, two thio­cyanate anions and one 2-methyl­pyridine N-oxide coligand in general positions. The CoII cations are octa­hedrally coordinated by two O-bonding 2-methyl­pyridine N-oxide ligands, as well as two S- and two N-bonding thio­cyanate anions, and are connected via μ-1,3(N,S)-bridging thio­cyanate anions into chains that are linked by μ-1,1(O,O) bridging coligands into layers. No pronounced directional inter­molecular inter­actions are observed between the layers. The 2-methyl­pyridine coligand is disordered over two orientations and was refined using a split model with restraints. Powder X-ray diffraction (PXRD) indicates that a pure sample was obtained and IR spectroscopy confirms that bridging thio­cyanate anions are present. Thermogravimetry and differential thermoanalysis (TG-DTA) shows one poorly resolved mass loss in the TG curve that is accompanied by an exothermic and an endothermic signal in the DTA curve, which indicate the decomposition of the 2-methyl­pyridine N-oxide coligands.

JUAMI, the joint undertaking for an African materials institute, is a project to build collaborations and materials research capabilities between PhD researchers in Africa, the United States, and the world. Focusing on research-active universities in the East African countries of Kenya, Ethiopia, Tanzania and Uganda, the effort has run a series of schools focused on materials for sustainable energy and materials for sustainable development. These bring together early-career researchers from Africa, the US, and beyond, for two weeks in a close-knit environment. The program includes lectures on cutting-edge research from internationally renowned speakers, highly interactive tutorial lectures on the science behind the research, also from internationally known researchers, and hands-on practicals and team-building exercises that culminate in group proposals from self-formed student teams. The schools have benefited more than 300 early-career students and led to proposals that have received funding and have led to research collaborations and educational non-profits. JUAMI continues and has an ongoing community of alumni who share resources and expertise, and is open to like-minded people who want to join and develop contacts and collaborations internationally.

Reaction of CoBr2 with 2-methyl­pyridine N-oxide in n-butanol leads to the formation of the title compound, [CoBr2(C6H7NO)2] or [CoBr2(2-methyl­pyridine N-oxide)2]. Its asymmetric unit consists of one CoII cation as well as two bromide anions and two 2-methyl­pyridine N-oxide coligands in general positions. The CoII cations are tetra­hedrally coordinated by two bromide anions and two 2-methyl­pyridine N-oxides, forming discrete complexes. In the crystal structure, these complexes are linked predominantly by weak C–H⋯Br hydrogen bonding into chains that propagate along the crystallographic a-axis. Powder X-ray diffraction (PXRD) measurements indicate that a pure phase was obtained. Thermoanalytical investigations prove that the title compound melts before decomposition; before melting, a further endothermic signal of unknown origin was observed that does not correspond to a phase transition.

In the structure of the title co-crystal, C3H3N3O2·C5H8N2, the components are linked by a set of directional O—H⋯N, N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds to yield a two-dimensional mono-periodic arrangement. The structure propagates in the third dimension by extensive π–π stacking inter­actions of nearly parallel mol­ecules of the two components, following an alternating sequence. The primary structure-defining inter­action is very strong oxime-OH donor to pyrazole-N acceptor hydrogen bond [O⋯N = 2.587 (2) Å], while the significance of weaker hydrogen bonds and π–π stacking inter­actions is comparable. The distinct structural roles of different kinds of inter­actions agree with the results of a Hirshfeld surface analysis and calculated inter­action energies. The title compound provides insights into co-crystals of active agrochemical mol­ecules and features the rational integration in one structure of a fungicide, C3H3N3O2, and a second active component, C5H8N2, known for alleviation the toxic effects of fungicides on plants. The material appears to be well suited for practical uses, being non-volatile, air-stable, water-soluble, but neither hygroscopic nor efflorescent.

Reaction of Co(NCS)2 with 2-methyl­pyridine N-oxide in a 1:3 ratio in n-butanol leads to the formation of crystals of tris­(2-methyl­pyridine N-oxide-κO)bis­(thio­cyanato-κN)cobalt(II), [Co(NCS)2(C6H7NO)3]. The asymmetric unit of the title compound consists of one CoII cation two thio­cyanate anions and three crystallographically independent 2-methyl­pyridine N-oxide coligands in general positions. The CoII cations are trigonal–bipyramidally coordinated by two terminal N-bonding thio­cyanate anions in the trans-positions and three 2-methyl­pyridine N-oxide coligands into discrete complexes. These complexes are linked by inter­molecular C–H⋯S inter­actions into double chains that elongate in the c-axis direction. Powder X-ray diffraction (PXRD) measurements prove that all batches are always contaminated with an additional and unknown crystalline phase. Thermogravimetry and differential analysis of crystals selected by hand reveal that the title compound decomposes at about 229°C in an exothermic reaction. At about 113°C a small endothermic signal is observed that, according to differential scanning calorimetry (DSC) measurements, is irreversible. PXRD measurements of the residue prove that a poorly crystalline and unknown phase has formed and thermomicroscopy indicates that some phase transition occurs that is accompanied with a color change of the title compound.

Reaction of Co(NCS)2 with 4-methyl­pyridine N-oxide in methanol leads to the formation of crystals of the title compound, [Co2(NCS)4(C6H7NO)4(CH4O)2] or Co2(NCS)4(4-methyl­pyridine N-oxide)4(methanol)2. The asymmetric unit consist of one CoII cation, two thio­cyanate anions, two 4-methyl­pyridine N-oxide coligands and one methanol mol­ecule in general positions. The H atoms of one of the methyl groups are disordered and were refined using a split model. The CoII cations octa­hedrally coordinate two terminal N-bonded thio­cyanate anions, three 4-methyl­pyridine N-oxide coligands and one methanol mol­ecule. Each two CoII cations are linked by pairs of μ-1,1(O,O)-bridging 4-methyl­pyridine N-oxide coligands into dinuclear units that are located on centers of inversion. Powder X-ray diffraction (PXRD) investigations prove that the title compound is contaminated with a small amount of Co(NCS)2(4-meth­yl­pyridine N-oxide)3. Thermogravimetric investigations reveal that the methanol mol­ecules are removed in the beginning, leading to a compound with the composition Co(NCS)2(4-methyl­pyridine N-oxide), which has been reported in the literature and which is of poor crystallinity.

The title compound, C12H10N2O3, was obtained by the de­acetyl­ation reaction of 1-(6-amino-5-nitro­naphthalen-2-yl)ethanone in a concentrated sulfuric acid methanol solution. The mol­ecule comprises a naphthalene ring system bearing an acetyl group (C-3), an amino group (C-7), and a nitro group (C-8). In the crystal, the mol­ecules are assembled into a two-dimensional network by N⋯H/H⋯N and O⋯H/H⋯O hydrogen-bonding inter­actions. n–π and π–π stacking inter­actions are the dominant inter­actions in the three-dimensional crystal packing. Hirshfeld surface analysis indicates that the most important contributions are from O⋯H/H⋯O (34.9%), H⋯H (33.7%), and C⋯H/H⋯C (11.0%) contacts. The energies of the frontier mol­ecular orbitals were computed using density functional theory (DFT) calculations at the B3LYP-D3BJ/def2-TZVP level of theory and the LUMO–HOMO energy gap of the mol­ecule is 3.765 eV.

The benzimidazole entity of the title mol­ecule, C17H21N5O, is almost planar (r.m.s. deviation = 0.0262 Å). In the crystal, bifurcated C—H⋯O hydrogen bonds link individual mol­ecules into layers extending parallel to the ac plane. Two weak C—H⋯π(ring) inter­actions may also be effective in the stabilization of the crystal structure. Hirshfeld surface analysis of the crystal structure reveals that the most important contributions for the crystal packing are from H⋯H (57.9%), H⋯C/C⋯H (18.1%) and H⋯O/O⋯H (14.9%) inter­actions. Hydrogen bonding and van der Waals inter­actions are the most dominant forces in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization of the title compound is dominated via dispersion energy contributions. The mol­ecular structure optimized by density functional theory (DFT) at the B3LYP/6–311 G(d,p) level is compared with the experimentally determined mol­ecular structure in the solid state.

The title coordination polymer with the 4-methyl-N-(pyridin-2-yl­methyl­idene)aniline Schiff base ligand (L, C13H12N2), [Cd2Cl4(C13H12N2)]n (1), exhibits a columnar structure extending parallel to [100]. The columns are aligned in parallel and are decorated with chelating L ligands on both sides. They are elongated into a supra­molecular sheet extending parallel to (01overline{1}) through π–π stacking inter­actions involving L ligands of neighbouring columns. Adjacent sheets are packed into the tri-periodic supra­molecular network through weak C—H⋯Cl hydrogen-bonding inter­actions that involve the phenyl CH groups and chlorido ligands. The thermal stability and photoluminescent properties of (1) have also been examined.

The title compound, [Co(NCS)2(C6H7N)4] or Co(NCS)2(4-methyl­pyridine)4, was prepared by the reaction of Co(NCS)2 with 4-methyl­pyridine in water and is isotypic to one of the polymorphs of Ni(NCS)2(4-methyl­pyridine)4 [Kerr & Williams (1977). Acta Cryst. B33, 3589–3592 and Soldatov et al. (2004). Cryst. Growth Des. 4, 1185–1194]. Comparison of the experimental X-ray powder pattern with that calculated from the single-crystal data proves that a pure phase has been obtained. The asymmetric unit consists of one CoII cation, two crystallographically independent thio­cyanate anions and four independent 4-meth­yl­pyridine ligands, all located in general positions. The CoII cations are sixfold coordinated to two terminally N-bonded thio­cyanate anions and four 4-methyl­pyridine coligands within slightly distorted octa­hedra. Between the complexes, a number of weak C—H⋯N and C—H⋯S contacts are found. This structure represent a polymorphic modification of Co(NCS)2(4-methyl­pyridine)4 already reported in the CCD [Harris et al. (2003). NASA Technical Reports, 211890]. In contrast to this form, the crystal structure of the new polymorph shows a denser packing, indicating that it is thermodynamically stable at least at low temperatures. Thermogravimetric and differential thermoanalysis reveal that the title compound starts to decomposes at about 100°C and that the coligands are removed in separate steps without any sign of a polymorphic transition before decomposition.

The title compound, [Ni(NCS)2(C6H7N)2]n, was prepared by the reaction of Ni(NCS)2 with 4-methyl­pyridine in water. Its asymmetric unit consists of two crystallographically independent NiII cations, of which one is located on a twofold rotational axis whereas the second occupies a center of inversion, two independent thio­cyanate anions and two independent 4-methyl­pyridine co­ligands in general positions. Each NiII cation is octa­hedrally coordinated by two 4-methyl­pyridine coligands as well as two N- and two S-bonded thio­cyanate anions. One of the cations shows an all-trans, the other a cis–cis–trans configuration. The metal centers are linked by pairs of μ-1,3-bridging thio­cyanate anions into [101] chains. X-ray powder diffraction shows that a pure crystalline phase has been obtained and thermogravimetry coupled to differential thermoanalysis reveals that the title compound loses half of the 4-methyl­pyridine coligands and transforms into Ni(NCS)2(C6H7N). Nearly pure samples of this compound can be obtained by thermal annealing and a Rietveld refinement demonstrated that it is isotypic to its recently reported Cd analog [Neumann et al., (2020). CrystEngComm. 22, 184–194] In its crystal structure, the metal cations are linked by one μ-1,3(N,S)- and one μ-1,3,3(N,S,S)-bridging thio­cyanate anion into single chains that condense via the μ-1,3,3(N,S,S)-bridging anionic ligands into double chains.

The pyrazolo­pyrimidine moiety in the title mol­ecule, C13H12N4S, is planar with the methyl­sulfanyl substituent lying essentially in the same plane. The benzyl group is rotated well out of this plane by 73.64 (6)°, giving the mol­ecule an approximate L shape. In the crystal, C—H⋯π(ring) inter­actions and C—H⋯S hydrogen bonds form tubes extending along the a axis. Furthermore, there are π–π inter­actions between parallel phenyl rings with centroid-to-centroid distances of 3.8418 (12) Å. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H⋯H (47.0%), H⋯N/N⋯H (17.6%) and H⋯C/C⋯H (17.0%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 76.45 Å3 and 6.39%, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the cohesion of the crystal structure is dominated by the dispersion energy contributions.

A new quinoline derivative, namely, 6-(di­ethyl­amino)-4-phenyl-2-(pyridin-2-yl)quinoline, C24H23N3 (QP), and its MnII complex aqua-1κO-di-μ-chlorido-1:2κ4Cl:Cl-di­chlorido-1κCl,2κCl-bis­[6-(di­ethyl­amino)-4-phenyl-2-(pyridin-2-yl)quinoline]-1κ2N1,N2;2κ2N1,N2-dimanganese(II), [Mn2Cl4(C24H23N3)2(H2O)] (MnQP), were synthesized. Their compositions have been determined with ESI-MS, IR, and 1H NMR spectroscopy. The crystal-structure determination of MnQP revealed a dinuclear complex with a central four-membered Mn2Cl2 ring. Both MnII atoms bind to an additional Cl atom and to two N atoms of the QP ligand. One MnII atom expands its coordination sphere with an extra water mol­ecule, resulting in a distorted octa­hedral shape. The second MnII atom shows a distorted trigonal–bipyramidal shape. The UV–vis absorption and emission spectra of the examined compounds were studied. Furthermore, when investigating the aggregation-induced emission (AIE) properties, it was found that the fluorescent color changes from blue to green and eventually becomes yellow as the fraction of water in the THF/water mixture increases from 0% to 99%. In particular, these color and intensity changes are most pronounced at a water fraction of 60%. The crystal structure contains disordered solvent mol­ecules, which could not be modeled. The SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9–18] was used to obtain information on the type and qu­antity of solvent mol­ecules, which resulted in 44 electrons in a void volume of 274 Å3, corresponding to approximately 1.7 mol­ecules of ethanol in the unit cell. These ethanol mol­ecules are not considered in the given chemical formula and other crystal data.

Reaction of thorium(IV) nitrate with 2-[(4-phenyl-1H-1,2,3-triazol-1-yl)meth­yl]pyridine (L) yielded (LH)2[Th(NO3)6] or (C14H13N4)2[Th(NO3)6] (1), instead of the expected mixed-ligand complex [Th(NO3)4L2], which was detected in the mass spectrum of 1. In the structure, the [Th(NO3)6]2− anions display an icosa­hedral coordination geometry and are connected by LH+ cations through C—H⋯O hydrogen bonds. The LH+ cations inter­act via N—H⋯N hydrogen bonds. Hirshfeld surface analysis indicates that the most important inter­actions are O⋯H/H⋯O hydrogen-bonding inter­actions, which represent a 55.2% contribution.

In the title compound, C33H29ClN2O2, the two piperidine rings of the di­aza­bicyclo moiety adopt distorted-chair conformations. Inter­molecular C—H⋯π inter­actions are mainly responsible for the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis, revealing that H⋯H inter­actions contribute most to the crystal packing (52.3%). The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–31 G(d,p) level and is compared with the experimentally determined mol­ecular structure in the solid state.

The two mol­ecules in the asymmetric unit of the title compound, C23H24N2O2S, have a structural overlap with an r.m.s. deviation of 0.82 Å. The piperidine rings adopt a distorted boat conformation. Intra- and inter­molecular C—H⋯O hydrogen bonds are responsible for the cohesion of the crystal packing. The inter­molecular inter­actions were qu­anti­fied and analysed using Hirshfeld surface analysis. The mol­ecular structure optimized by density functional theory (DFT) at the B3LYP/6–311++G(d,p)level is compared with the experimentally determined mol­ecular structure in the solid state.

The benzimidazole moiety in the title mol­ecule, C19H25N5O, is almost planar and oriented nearly perpendicular to the triazole ring. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into a network structure. There are no π–π inter­actions present but two weak C—H⋯π(ring) inter­actions are observed. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (62.0%), H⋯C/C⋯H (16.1%), H⋯N/N⋯H (13.7%) and H⋯O/O⋯H (7.5%) inter­actions. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated via the dispersion energy contributions in the title compound.

The title mol­ecule, C25H23BrN2O2, adopts a cup shaped conformation with the distinctly ruffled imidazolidine ring as the base. In the crystal, weak C—H⋯O hydrogen bonds and C—H⋯π(ring) inter­actions form helical chains of mol­ecules extending along the b-axis direction that are linked by additional weak C—H⋯π(ring) inter­actions across inversion centres. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (51.0%), C⋯H/H⋯C (21.3%), Br⋯H/H⋯Br (12.8%) and O⋯H/H⋯O (12.4%) inter­actions. The volume of the crystal voids and the percentage of free space were calculated to be 251.24 Å3 and 11.71%, respectively, showing that there is no large cavity in the crystal packing. Evaluation of the electrostatic, dispersion and total energy frameworks indicate that the stabilization is dominated by the dispersion energy.

The reaction of Zn(ClO4)2·6H2O with Na3SbS4·9H2O in a water/aceto­nitrile mixture leads to the formation of the title compound, (μ-tetra­thio­anti­monato-κ2S:S')bis­[(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ4N)zinc(II)] perchlorate 0.8-hydrate, [Zn2(SbS4)(C10H24N4)2]ClO4·0.8H2O or [(Zn-cyclam)2(SbS4)]+[ClO4]−·0.8H2O. The asymmetric unit consists of two crystallographically independent [SbS4]3– anions, two independent perchlorate anions and two independent water mol­ecules as well as four crystallographically independent Zn(cyclam)2+ cations that are located in general positions. Both perchlorate anions and one cyclam ligand are disordered and were refined with a split mode using restraints. The water mol­ecules are partially occupied. Two Zn(cyclam)2+ cations are linked via the [SbS4]3– anions into [Zn2(cyclam)2SbS4]+ cations that are charged-balanced by the [ClO4]− anions. The water mol­ecules of crystallization are hydrogen bonded to the [SbS4]3– anions. The cations, anions and water mol­ecules are linked by N—H⋯O, N—H⋯S and O—H⋯S hydrogen bonds into a three-dimensional network. Powder X-ray diffraction proves that a pure sample had been obtained that was additionally investigated for its spectroscopic properties.

In the title compound, C25H17NO3, the torsion angle associated with the phenyl benzoate group is −173.7 (2)° and that for the benz­yloxy group is −174.8 (2)° establishing an anti-type conformation. The dihedral angles between the ten-membered cyanona­phthalene ring and the aromatic ring of the phenyl benzoate and the benz­yloxy fragments are 40.70 (10) and 87.51 (11)°, respectively, whereas the dihedral angle between the aromatic phenyl benzoate and the benz­yloxy fragments is 72.30 (13)°. In the crystal, the mol­ecules are linked by weak C—H⋯O inter­actions forming S(4) chains propagating parallel to [010]. The packing is consolidated by three C—H⋯π inter­actions and two π–π stacking inter­actions between the aromatic rings of naphthalene and phenyl benzoate with centroid-to-centroid distances of 3.9698 (15) and 3.8568 (15) Å, respectively. Inter­molecular inter­actions were qu­anti­fied using Hirshfeld surface analysis. The mol­ecular structure was further optimized by density functional theory (DFT) at the B3LYP/6–311+ G(d,p) level, revealing that the energy gap between HOMO and LUMO is 3.17 eV. Mol­ecular docking studies were carried out for the title compound as a ligand and SARS-Covid-2(PDB ID:7QF0) protein as a receptor giving a binding affinity of −9.5 kcal mol−1.

Two new zinc(II) complexes, tri­ethyl­ammonium di­chlorido­[2-(4-nitro­phen­yl)-4-phenyl­quinolin-8-olato]zinc(II), (C6H16N){Zn(C21H13N2O3)Cl2] (ZnOQ), and bis­(tri­ethyl­ammonium) {2,2'-[1,4-phenyl­enebis(nitrilo­methyl­idyne)]diphenolato}bis­[di­chlorido­zinc(II)], (C6H16N)2[Zn2(C20H14N2O2)Cl4] (ZnBS), were synthesized and their structures were determined using ESI–MS spectrometry, 1H NMR spectroscopy, and single-crystal X-ray diffraction. The results showed that the ligands 2-(4-nitro­phen­yl)-4-phenyl­quinolin-8-ol (HOQ) and N,N'-bis­(2-hy­droxy­benzyl­idene)benzene-1,4-di­amine (H2BS) were deprotonated by tri­ethyl-amine, forming the counter-ion Et3NH+, which inter­acts via an N—H⋯O hydrogen bond with the ligand. The ZnII atoms have a distorted trigonal–pyramidal (ZnOQ) and distorted tetra­hedral (ZnBS) geometries with a coord­ination number of four, coordinating with the ligands via N and O atoms. The N atoms coordinating with ZnII correspond to the heterocyclic nitro­gen for the HOQ ligand, while for the H2BS ligand, it is the nitro­gen of the imine (CH=N). The crystal packing of ZnOQ is characterized by C—H⋯π inter­actions, while that of ZnBS by C—H⋯Cl inter­actions. The emission spectra showed that ZnBS complex exhibits green fluorescence in the solid state with a small band-gap energy, and the ZnOQ complex does exhibit non-fluorescence.

Time-resolved high-energy X-ray diffraction was used during growth of ultrathin NixFe3−xO4 films with varying Ni content (0 ≤ x ≤ 1.5) deposited on MgO(001) substrates by reactive molecular beam epitaxy, providing an insight into the growth dynamics of these films. In order to obtain structural information, reciprocal-space maps were recorded and the temporal evolution of the Bragg peaks specific to the octahedral and tetrahedral lattice sites of the inverse spinel structure of NixFe3−xO4 was observed during growth of the films. A time delay, corresponding to a coverage of 1.2–1.8 nm, between the appearance of the Bragg reflections originating from octahedral sites and reflections originating exclusively from tetrahedral sites indicates that the ferrite films grow in two stages. In the initial growth phase, a rock salt interface layer is formed. Afterwards, a structural transition occurs and the films grow in an inverse spinel structure. The thickness of the initial rock salt phase was found to increase with Ni content and to be responsible for atypical strain in the thin films. Films with Ni contents x > 1 do not show a structural transition. These films remain in a (deficient) rock salt structure consisting of a mixed Ni–Fe oxide and do not form a spinel structure at all. They show an increased number of NiO clusters as detected by X-ray photoelectron spectroscopy of the valence band, accompanied by a significant roughening of the films.

Portland cements (PCs) and cement blends are multiphase materials of different fineness, and quantitatively analysing their hydration pathways is very challenging. The dissolution (hydration) of the initial crystalline and amorphous phases must be determined, as well as the formation of labile (such as ettringite), reactive (such as portlandite) and amorphous (such as calcium silicate hydrate gel) components. The microstructural changes with hydration time must also be mapped out. To address this robustly and accurately, an innovative approach is being developed based on in situ measurements of pastes without any sample conditioning. Data are sequentially acquired by Mo Kα1 laboratory X-ray powder diffraction (LXRPD) and microtomography (µCT), where the same volume is scanned with time to reduce variability. Wide capillaries (2 mm in diameter) are key to avoid artefacts, e.g. self-desiccation, and to have excellent particle averaging. This methodology is tested in three cement paste samples: (i) a commercial PC 52.5 R, (ii) a blend of 80 wt% of this PC and 20 wt% quartz, to simulate an addition of supplementary cementitious materials, and (iii) a blend of 80 wt% PC and 20 wt% limestone, to simulate a limestone Portland cement. LXRPD data are acquired at 3 h and 1, 3, 7 and 28 days, and µCT data are collected at 12 h and 1, 3, 7 and 28 days. Later age data can also be easily acquired. In this methodology, the amounts of the crystalline phases are directly obtained from Rietveld analysis and the amorphous phase contents are obtained from mass-balance calculations. From the µCT study, and within the attained spatial resolution, three components (porosity, hydrated products and unhydrated cement particles) are determined. The analyses quantitatively demonstrate the filler effect of quartz and limestone in the hydration of alite and the calcium aluminate phases. Further hydration details are discussed.

X-ray scattering has become a major tool in the structural characterization of nanoscale materials. Thanks to the widely available experimental and computational atomic models, coordinate-based X-ray scattering simulation has played a crucial role in data interpretation in the past two decades. However, simulation of real-space pair distance distribution functions (PDDFs) from small- and wide-angle X-ray scattering, SAXS/WAXS, has been relatively less exploited. This study presents a comparison of PDDF simulation methods, which are applied to molecular structures that range in size from β-cyclo­dextrin [1 kDa molecular weight (MW), 66 non-hydrogen atoms] to the satellite tobacco mosaic virus capsid (1.1 MDa MW, 81 960 non-hydrogen atoms). The results demonstrate the power of interpretation of experimental SAXS/WAXS from the real-space view, particularly by providing a more intuitive method for understanding of partial structure contributions. Furthermore, the computational efficiency of PDDF simulation algorithms makes them attractive as approaches for the analysis of large nanoscale materials and biological assemblies. The simulation methods demonstrated in this article have been implemented in stand-alone software, SolX 3.0, which is available to download from https://12idb.xray.aps.anl.gov/solx.html.

The workshop titled `X-ray-based technologies in emerging fuel cell research', organized by Vivian Stojanoff from Brookhaven National Laboratory (BNL) and Narayanasami Sukumar from Cornell University/Advanced Photon Source-Northeastern Collaborative Access Team, was a notable segment of the National Synchrotron Light Source II and Center for Functional Nanomaterials Users' Meeting held 13–17 May 2024. This one-day event, on 13 May 2024, at BNL in New York, aimed to bring together researchers, beamline scientists, management and developers to propel fuel cell technology forward using model systems inspired by natural photosynthesis and redox enzymes. This summary encapsulates the key discussions, advancements and future implications of the workshop.

The inaugural edition of the Emerging Technologies and Trends in Identity Verification (IDV), KYC, and KYB Report 2024 offers a comprehensive overview of the key technology trends and best practices in digital onboarding for consumers and businesses in 2024.

Benedict Cumberbatch in “The Courier”; Credit: LIAM DANIEL / LIONSGATE / ROADSIDE ATTRACTIONS

This content is from Southern California Public Radio. View the original story at SCPR.org.

The lineup from the "Justice League" animated series.; Credit: Warner Bros.

Bruce Timm's DC Comics animated universe, beginning with "Batman: The Animated Series" and continuing with "Superman," "Batman Beyond," "Justice League," "Justice League Unlimited" and more, remains one of the most beloved and critically acclaimed animated runs in existence. The run was so idenified with the producer that it was sometimes called the Timmverse, but the last show in that continuity ended in 2006 and Timm officially stepped down from working with DC animation in 2013.

Now Timm is back. He's providing a darker take than the optimistic world he became known for in "Justice League: Gods and Monsters," a three-part digital series launching spring 2015 that will be tied in with a full-length animated film that comes out later that year, according to a press release.

Timm's also re-teaming with Alan Burnett, who worked with Timm on "Batman: The Animated Series." It's part of DC Comics' efforts to set up their new film "Batman v Superman: Dawn of Justice," which hits in 2016, with the full Justice League film set for 2018.

DC Comics as a whole has been moving in a darker direction with Christopher Nolan's Batman trilogy, the "Man of Steel" reboot of Superman and a more serious direction in many of its comic books. The company has followed in its tradition of epic storytelling, passing on the quips Marvel has popularized in films from "Iron Man" to "Guardians of the Galaxy."

It's yet to be seen if Timm can recapture any of the magic from his classic cartoons, but there's reason to be optimistic for the creator of the series that introduced fan favorite Joker sidekick Harley Quinn, created a new origin for Mr. Freeze that cemented the character in the Batman mythos and led the team reimagining numerous characters in an iconic, broadly appealing way.

If you want to catch up on Timm's legacy, his previous two Justice League series are available on Netflix and Amazon Prime, along with "Batman Beyond," while the Batman and Superman animated series are available on Amazon Prime.

Timm also recently produced a short for the 75th anniversary of Batman called "Strange Days," setting the character in the retro world of the serialized pulp storytelling from the time Batman was originally created. You can watch that below:

Batman anniversary short

Watch the classic opening to "Batman: The Animated Series":

Batman: The Animated Series opening

And, a personal favorite joke from when Lex Luthor and the Flash trade bodies on "Justice League Unlimited":

Flash/Luthor body swap

Premier Bank, in partnership with

Saudi Arabia-based fintech infrastructure platform Lean Technologies has raised USD 67.5 million in a Series B funding round to scale its Pay-by-Bank and Open Banking offerings.

Reconstructions from the Daynès Studio in Paris depict a male Neanderthal (right) face to face with a human, Homo sapiens.; Credit: /Science Source

It's something that many of us reckon with: the sense that we're not quite as sharp as we once were.

I recently turned 42. Having lost my grandfather to Alzheimer's, and with my mom suffering from a similar neurodegenerative disease, I'm very aware of what pathologies might lurk beneath my cranium.

In the absence of a cure for Alzheimer's and other forms of dementia, the most important interventions for upholding brain function are preventive — those that help maintain our most marvelous, mysterious organ.

Based on the science, I take fish oil and broil salmon. I exercise. I try to challenge my cortex to the unfamiliar.

As I wrote my recent book, A History of the Human Brain, which recounts the evolutionary tale of how our brain got here, I began to realize that so many of the same influences that shaped our brain evolution in the first place reflect the very measures we use to preserve our cognitive function today.

Being social, and highly communicative. Exploring creative pursuits. Eating a varied, omnivorous diet low in processed foods. Being physically active.

These traits and behaviors help retrace our past, and, I believe, were instrumental in why we remain on the planet today.

And they all were, at least in part, enabled by our brain.

Social smart alecks finish first

The human saga is riddled with extinctions.

By "human," I don't just mean Homo sapiens, the species we belong to, but any member of the genus Homo. We've gotten used to being the only human species on Earth, but in our not so distant past — probably a few hundred thousand years ago – there were at least nine of us running around.

There was Homo habilis, or the "handy man." And Homo erectus, the first "pitcher." The Denisovans roamed Asia, while the more well-known Neanderthals spread throughout Europe.

But with the exception of Homo sapiens, they're all gone. And there's a good chance it was our fault.

Humans were never the fastest lot on the African plains, and far from the strongest. Cheetahs, leopards and lions held those distinctions. In our lineage, natural selection instead favored wits and wiliness.

Plenty of us became cat food, but those with a slight cognitive edge — especially Homo sapiens — lived on. In our ilk, smarts overcame strength and speed in enabling survival.

Ecology, climate, location and just sheer luck would've played important roles in who persisted or perished as well, as they do for most living beings. But the evolutionary pressure for more complex mental abilities would lead to a massive expansion in our brain's size and neurocircuitry that is surely the paramount reason we dominate the planet like no other species ever has.

Much of this "success," if you can call it that, was due to our social lives.

Primates are communal creatures. Our close monkey and ape cousins are incredibly interactive, grooming each other for hours a day to maintain bonds and relationships. Throw in a few hoots and hollers and you have a pretty complex community of communicating simians.

An active social life is now a known preserver of brain function.

Research shows that social isolation worsens cognitive decline (not to mention mental health, as many of us experienced this past year). Larger social networks and regular social activities are associated with mental preservation and slowed dementia progression.

Entwined in this new social life was an evolutionary pressure that favored innovation. Our eventual ability to generate completely novel thoughts and ideas, and to share those ideas, came to define our genus.

As we hunted and foraged together, and honed stones into hand axes, there was a collective creativity at work that gave us better weapons and tools that enabled more effective food sourcing, and, later, butchering and fire. Effectively sharing these innovations with our peers allowed information to spread faster than ever before - a seed for the larger communities and civilizations to come.

Challenging ourselves to new pursuits and mastering new skills can not only impress peers and ingratiate us to our group, but literally help preserve our brain. New hobbies. New conversations. Learning the banjo. Even playing certain video games and simply driving a new route home from work each day, as neuroscientist David Eagleman does, can keep our function high.

Whether it's honing ancient stone or taking up Sudoku, any pursuit novel and mentally challenging may help keep the neural circuits firing.

We really are what we eat

All the while, as we hunted and crafted in new and communal ways, we had to eat. And we did so with an uniquely adventurous palette.

Homo sapiens is among the most omnivorous species on the planet. Within reason we eat just about anything. Whether it's leaves, meat, fungus, or fruit, we don't discriminate. At some point, one of us even thought it might be a good idea to try the glistening, grey blobs that are oysters - and shellfish are, it turns out, among the healthiest foods for our brain.

The varied human diet is an integral part of our story. As was the near constant physicality required to source it.

On multiple occasions over the past 1 to 2 million years climate changes dried out the African landscape, forcing our ancestors out of the lush forest onto the dangerous, wide-open grasslands. As evolution pressured us to create and commune to help us survive, a diverse diet also supported our eventual global takeover.

Our arboreal past left us forever craving the dangling fruits of the forest, a supreme source of high-calorie sugars that ensured survival. Back then we didn't live long enough to suffer from Type 2 diabetes: if you encountered sweets, you ate them. And today we're stuck with a taste for cookies and candy that, given our longer lifespans, can take its toll on the body and brain.

But humans were just as amenable to dining on the bulbs, rhizomes and tubers of the savanna, especially once fire came along. We eventually became adept scavengers of meat and marrow, the spoils left behind by the big cats, who preferred more nutritive organ meat.

As our whittling improved we developed spears, and learned to trap and hunt the beasts of the plains ourselves. There is also evidence that we learned to access shellfish beds along the African coast and incorporate brain-healthy seafood into our diet.

Studying the health effects of the modern diet is tricky. Dietary studies are notoriously dubious, and often involve countless lifestyle variables that are hard to untangle.

Take blueberries. Multiple studies have linked their consumption with improved brain health. But, presumably, the berry-prone among us are also more likely to eat healthy all around, exercise, and make it to level 5 on their meditation app.

Which is why so many researchers, nutritionists, and nutritional psychiatrists now focus on dietary patterns, like those akin to Mediterranean culinary customs, rather than specific ingredients. Adhering to a Mediterranean diet is linked with preserved cognition; and multiple randomized-controlled trials suggest doing so can lower depression risk.

A similar diversity in our ancestral diet helped early humans endure an ever-shifting climate and times of scarcity. We evolved to subsist and thrive on a wide range of foods, in part because our clever brains allowed us access to them. In turn, a similarly-varied diet (minus submitting to our innate sugar craving of course) is among the best strategies to maintain brain health.

All of our hunting, and foraging, and running away from predators would have required intense physical exertion. This was certainly not unique to humans, but we can't ignore the fact that regular exercise is another effective means of preserving brain health.

Being active improves performance on mental tasks, and may help us better form memories. Long before the Peletons sold out, our brains relied on both mental and physical activity.

But overwhelmingly the evidence points to embracing a collection of lifestyle factors to keep our brain healthy, none of which existed in a Darwinian vacuum.

Finding food was as social an endeavor as it was mental and physical. Our creative brains harnessed information; gossiping, innovating, and cooking our spoils around the campfire.

Researchers are beginning to piece together the complex pathology behind the inevitable decline of the human brain, and despite a parade of failed clinical trials in dementia, there should be promising treatments ahead.

Until then, in thinking about preserving the conscious experience of our world and relationships — and living our longest, happiest lives — look to our past.

Bret Stetka is a writer based in New York and an editorial director at Medscape. His work has appeared in Wired, Scientific American, and on The Atlantic.com. His new book, A History of the Human Brain, is out from Timber/Workman Press. He's also on Twitter: @BretStetka.

This content is from Southern California Public Radio. View the original story at SCPR.org.

Moderna says recently completed studies have found its vaccine to have a neutralizing effect against all COVID-19 variants tested, including the delta variant.; Credit: Fred Tanneau/AFP via Getty Images

Studies have found that Moderna's COVID-19 vaccine is effective against several variants of concern, including the delta variant, the biotech company announced.

Moderna said Tuesday that recently completed studies have found the vaccine to have a neutralizing effect against all COVID-19 variants tested, including the beta, delta, eta and kappa variants.

While still highly effective against the delta variant, the study showed the vaccine was less effective against it and certain other variants than against the original strain of the virus.

The antibody response against the delta variant was about two times weaker than against the ancestral strain of the virus.

The news echoes other findings that the Moderna and Pfizer vaccines are highly effective against the delta variant. A study published this month in Nature found that Pfizer's vaccine was able to neutralize variants including delta, though at somewhat reduced strength.

"These new data are encouraging and reinforce our belief that the Moderna COVID-19 Vaccine should remain protective against newly detected variants," Stéphane Bancel, Moderna's chief executive officer, said in a statement. "These findings highlight the importance of continuing to vaccinate populations with an effective primary series vaccine."

The company also said it is developing a booster candidate: a 50-50 mix of its currently authorized COVID-19 vaccine and another messenger RNA vaccine it has developed.

The delta variant is spreading fast

The delta variant is the fast-moving form of the coronavirus that is now found in 96 countries, including the United States.

Last week, Dr. Anthony Fauci of the National Institutes of Health said the delta variant is "currently the greatest threat in the U.S. to our attempt to eliminate COVID-19," noting that the proportion of infections being caused by the variant is doubling every two weeks.

The delta variant is now infecting at least 1 out of every 5 people who get the virus in the United States. In some sections of the country, the variant is already far more common, particularly in parts of the Midwest and West. At its current pace, the delta variant is expected to be the dominant virus in the U.S. within weeks.

Dr. Maria Van Kerkhove, an infectious disease expert at the World Health Organization, called the delta variant "incredibly transmissible."

"These viruses are becoming more fit. The virus is evolving, and this is natural," she told NPR's Morning Edition. "It's more transmissible than the alpha variant, so we need to just do all we can to prevent as many infections as we can and do what we can do to reduce the spread."

This content is from Southern California Public Radio. View the original story at SCPR.org.

USGS groundwater and surface water monitoring data contributed to the Pennsylvania Department of Environmental Protection's (PaDEP) November 1, 2024, declarations of drought watches and warnings for 35 Pennsylvania counties.