In this paper, the conformational polymorphism of a chlorinated diketo­pyrrolo­pyrrole (DPP) dye having flexible substituents in a non-hydrogen-bonding system is reported. The propyl-substituted DPP derivative (PR3C) has three polymorphic forms, each showing a different colour (red, orange and yellow). All polymorphs could be obtained concomitantly under various crystallization conditions. The results of the crystal structure analysis indicate that PR3C adopts different conformations in each polymorph. The packing effect caused by the difference in the arrangement of neighbouring molecules was found to play an important role in the occurrence of the observed polymorphism. The thermodynamic stability relationship between the three polymorphs was identified by thermal analysis and indicates that the yellow polymorph is the thermally stable form. The results indicate that the yellow form and orange form are enantiotropically related, and the other polymorph is monotropically related to the others.

As one of the most important phenomena in crystallization, the crystal nucleation process has always been the focus of research. In this work, influences of pre-assembly species and the desolvation process on the crystal nucleation process were studied. p-Nitro­benzoic acid (PNBA) was taken as a model compound to investigate the relationship between solution chemistry and nucleation kinetics in seven different solvents. One unsolvated form and four solvates of PNBA were obtained and one of the solvates was newly discovered. The nucleation behaviours and nucleation kinetics of PNBA in the seven solvents were studied and analyzed. Density functional theory (DFT) and solvation energy calculation were adopted to evaluate the strength of solute–solvent interactions. Vibrational spectroscopy combined with molecular simulation was applied to reveal the pre-assembly species in the solution. Based on these results, a comprehensive understanding of the relationship between molecular structure, crystal structure, solution chemistry and nucleation dynamics was proposed and discussed. It was found that the structural similarity between solution chemistry and crystal structure, the interaction between specific sites and the overall strength of solvation will jointly affect the nucleation process.

In recent years, there have been numerous efforts worldwide to develop the synchrotron X-ray scanning tunneling microscopy (SX-STM) technique. Here, the inauguration of XTIP, the world's first beamline fully dedicated to SX-STM, is reported. The XTIP beamline is located at Sector 4 of the Advanced Photon Source at Argonne National Laboratory. It features an insertion device that can provide left- or right-circular as well as horizontal- and vertical-linear polarization. XTIP delivers monochromatic soft X-rays of between 400 and 1900 eV focused into an environmental enclosure that houses the endstation instrument. This article discusses the beamline system design and its performance.

A tandem-double-slit optical system was constructed to evaluate the practical beam emittance of undulator radiation. The optical system was a combination of an upstream slit (S1) and downstream slit (S2) aligned on the optical axis with an appropriate separation. The intensity distribution after the double slits, I(x1, x2), was measured by scanning S1 and S2 in the horizontal direction. Coordinates having 1/sqrt e intensity were extracted from I(x1, x2), whose contour provided the standard deviation ellipse in the x1–x2 space. I(x1, x2) was converted to the corresponding distribution in the phase space, I(x1, x1'). The horizontal beam emittance was evaluated to be 3.1 nm rad, which was larger than the value of 2.4 nm rad estimated by using ray-tracing. It was found that the increase was mainly due to an increase in beam divergence rather than size.

The electron linear accelerators driving modern X-ray free-electron lasers can emit intense, tunable, quasi-monochromatic terahertz (THz) transients with peak electric fields of V Å−1 and peak magnetic fields in excess of 10 T when a purpose-built, compact, superconducting THz undulator is implemented. New research avenues such as X-ray movies of THz-driven mode-selective chemistry come into reach by making dual use of the ultra-short GeV electron bunches, possible by a rather minor extension of the infrastructure.

Synchrotron X-ray diffraction (XRD) measured on the XMaS beamline at the ESRF was used to characterize the alloy composition and crystalline surface corrosion of three copper alloy Tudor artefacts recovered from the undersea wreck of King Henry VIII's warship the Mary Rose. The XRD method adopted has a dynamic range ∼1:105 and allows reflections <0.002% of the height of major reflections in the pattern to be discerned above the background without smoothing. Laboratory XRD, scanning electron microscopy–energy dispersive spectroscopy, synchrotron X-ray fluorescence and X-ray excited optical luminescence–X-ray near-edge absorption structure were used as supporting techniques, and the combination revealed structural and compositional features of importance to both archaeology and conservation. The artefacts were brass links believed to be fragments of chainmail and were excavated from the seabed during 1981 and 1982. Their condition reflects very different treatment just after recovery, viz. complete cleaning and conservation, chemical corrosion inhibition and chloride removal only, and distilled water soaking only (to remove the chlorides). The brass composition has been determined for all three at least in the top 7 µm or so as Cu(73%)Zn(27%) from the lattice constant. Measurement of the peak widths showed significant differences in the crystallite size and microstrain between the three samples. All of the links are found to be almost chloride-free with the main corrosion products being spertiniite, sphalerite, zincite, covellite and chalcocite. The balance of corrosion products between the links reflects the conservation treatment applied to one and points to different corrosion environments for the other two.

A gas- and vapour-pressure control system synchronized with the continuous data acquisition of millisecond high-resolution powder diffraction measurements was developed to study structural change processes in gas storage and reaction materials such as metal organic framework compounds, zeolite and layered double hydroxide. The apparatus, which can be set up on beamline BL02B2 at SPring-8, mainly comprises a pressure control system of gases and vapour, a gas cell for a capillary sample, and six one-dimensional solid-state (MYTHEN) detectors. The pressure control system can be remotely controlled via developed software connected to a diffraction measurement system and can be operated in the closed gas and vapour line system. By using the temperature-control system on the sample, high-resolution powder diffraction data can be obtained under gas and vapour pressures ranging from 1 Pa to 130 kPa in temperatures ranging from 30 to 1473 K. This system enables one to perform automatic and high-throughput in situ X-ray powder diffraction experiments even at extremely low pressures. Furthermore, this developed system is useful for studying crystal structures during the adsorption/desorption processes, as acquired by millisecond and continuous powder diffraction measurements. The acquisition of diffraction data can be synchronized with the control of the pressure with a high frame rate of up to 100 Hz. In situ and time-resolved powder diffraction measurements are demonstrated for nanoporous Cu coordination polymer in various gas and vapour atmospheres.

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.

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.

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 actors (such as packing and chain length) on the torsion angle between aromatic rings is analyzed.

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

In a series of ongoing experiments on Barro Colorado Island in the Panama Canal, Kays and other researchers are using camera traps, radio collars and palm nuts with tracking transmitters attached to them to take a closer look at the nut-hoarding strategies of the agouti.

The post Camera traps & radio collars reveal hoarding strategies of the South American agouti appeared first on Smithsonian Insider.

The awarded film features STRI marine biologist Héctor M. Guzman diving with a group of five whale sharks while traveling in the Tropical Eastern Pacific. In the video, Guzmán tags a radiotransmitter to one of the sharks in order to follow its voyages.

The post Whale sharks featured in award-winning documentary following the work of Tropical Research Institute’s Héctor Guzman appeared first on Smithsonian Insider.

Suzan Murray, chief veterinary medical officer at the Smithsonian’s National Zoological Park, recently returned from Hanoi, where she led a team of scientists training pathologists from Laos, Cambodia and Vietnam to better sample, recognize and detect wildlife diseases in hopes of preventing emerging pandemic disease.

The post Q&A: National Zoo veterinarian Suzan Murray is working to halt pandemic disease in hotspots around the world appeared first on Smithsonian Insider.

Smithsonian Secretary Wayne Clough, left, talks with Carlos Jaramillo, scientist at the Smithsonian Tropical Research Institute in Panama, at a research site near the Panama […]

The post Wayne Clough & Carlos Jaramillo, at a research site near the Panama Canal. appeared first on Smithsonian Insider.

When most people look at a forest, they see walking trails, deer yards, or firewood for next winter. But scientists at the Harvard Forest and […]

The post Development will reduce carbon stored in forests, Smithsonian & Harvard scientists predict appeared first on Smithsonian Insider.

“The Age of Plastic: Ingenuity + Responsibility” a public Smithsonian Symposium that will take an uncommon look at the most common of materials. On Thursday, June […]

The post The Age of Plastic: Symposium June 7 & 8, 2012 appeared first on Smithsonian Insider.

Smithsonian herpetologist George Zug answers a few questions about skinks....

The post Speaking of skinks: short limbed, long tailed & prehistoric appeared first on Smithsonian Insider.

A rising spike in West Nile virus is taking health officials across the country by surprise as this year more than 2,600 people in 45 states and the District of Columbia, have been stricken with severe symptoms of this mosquito-transmitted disease.

The post As robins disperse, West Nile mosquitoes switch diet to humans: Q&A with Smithsonian ornithologist Peter Marra appeared first on Smithsonian Insider.

The remora's sucker disc is "one of the most remarkable and most highly modified skeletal structures among vertebrates."

The post New study proves the remora’s sucker disc is in fact a highly modified dorsal fin / Q&A with taxonomist David Johnson appeared first on Smithsonian Insider.

Marc Fries, a research associate in the Smithsonian’s National Museum of Natural History and senior scientist at the Planetary Science Institute in Tucson, answers some basic questions about meteorites.

The post Russian Meteor Q&A with Smithsonian Expert Marc Fries appeared first on Smithsonian Insider.

All bear species except for one live in either temperate or tropical woodlands. Only the polar bear is a stranger to the forest, living and […]

The post Polar bears in a warming world: Q&A with Don Moore of the National Zoo appeared first on Smithsonian Insider.

A fiery explosion on the surface of the Moon, visible to the naked eye, recently surprised NASA astronomers monitoring the Moon for meteorite strikes. Occurring […]

The post A meteorite explodes on the Moon: Q&A with geophysicist Bruce Campbell appeared first on Smithsonian Insider.

In June, Odile Madden, materials scientist at the Smithsonian’s Museum Conservation Institute, was a participant on a 6-day interdisciplinary expedition to a number of beaches […]

The post Q&A: Plastics expert Odile Madden on plastic debris in Alaskan waters appeared first on Smithsonian Insider.

Roses, carnations and lilies are today among the most popular flowers people use to express sympathy and condolence. The simple act of sending flowers to […]

The post Funeral flowers in the Stone Age: Q&A with Smithsonian anthropologist Reuven Yeshurun appeared first on Smithsonian Insider.

Santa Claus and his sleigh full of gifts has been upstaged early this holiday season by news of autonomous drones possibly delivering packages to your […]

The post Package-delivering drones? Q&A with Roger Connor of the National Air and Space Museum appeared first on Smithsonian Insider.

Ants dominate the earth’s ecosystems and many are voracious predators that use their mandibles and sheer numbers to pin down and tear apart most other […]

The post Carabidae in the colony, seven new beetles that bunk with ants: Q&A with Terry Erwin appeared first on Smithsonian Insider.

It is related to one of the world’s most destructive invasive species, and possibly the slimiest. Thirty-five pounds of live giant West African snails (Archachatina […]

The post Slimy invaders, giant snails: Q&A with mollusk expert Ellen Strong appeared first on Smithsonian Insider.

The Smithsonian Conservation Biology Institute and the SVF Foundation have launched a new collaboration to strengthen rare and endangered livestock breed conservation through the preservation […]

The post Smithsonian & SVF launch rare-breed livestock conservation partnership appeared first on Smithsonian Insider.

The clouded leopard, a native of Southeast Asia, is among the most charismatic, secretive and least understood cat species in the world. In 2002, the […]

The post Clouded leopards, from crisis to success: Q&A with Janine Brown appeared first on Smithsonian Insider.

Three new species of dragon-esque woodlizards have been discovered in the Andean cloud forests of Peru and Ecuador. The new species differ from their closest […]

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From patterns etched into the skin of an ancient mummy to the colorful designs that adorn people today, tattoos are not just skin deep; they […]

The post Tattoos: Telling Stories in the Flesh. Q&A with Lars Krutak appeared first on Smithsonian Insider.

When soil temperatures 8 inches under the ground reach a balmy 64 degrees Fahrenheit, periodical cicadas emerge on the U.S. East Coast. They tend to […]

The post Billions & Billions of Periodical Cicadas appeared first on Smithsonian Insider.

An extraordinary arrangement of bristles, wrinkles and wart-like bumps cover the cold skin of Sphaerephesia amphorata, a new deep-sea worm described and named by researchers […]

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With roughly 5,500 individuals remaining in the wild, the black rhino population is critically endangered. To help save these iconic African giants, at risk for […]

The post A Planet in Peril: Q&A with Suzan Murray of the Smithsonian Global Health Program appeared first on Smithsonian Insider.

A bizarre change occurs in the mouth of a humpback whale during its development in the womb. Several dozen tooth buds sprout in a row […]

The post Paleo-detectives energize great whale mystery: how & when baleen evolved appeared first on Smithsonian Insider.

Photographs, by virtue of their static nature, not only allow us to look back to a fixed point in time, but also give us a […]

The post Book Review: Double Exposure: photos of African American History & Culture appeared first on Smithsonian Insider.

Richard Wunderman is managing editor of the Bulletin of the Global Volcanism Network and a geologist in the Division of Mineral Sciences at the Smithsonian’s […]

The post Q&A: Smithsonian volcanologist Richard Wunderman answers questions about the Aug. 23, East Coast earthquake appeared first on Smithsonian Insider.

Seven corrections are made and several supplementary equations are added to the article by Yoshimura [Acta Cryst. (2015), A71, 368–381].

Eyjafjallajökull's eruption may be a hassle if you had any transatlantic flights planned this summer. For scientists, however, volcanic eruptions are the only way they can obtain samples from deep within the Earth to learn more about our planet, its formation, and its ongoing evolution. Smithsonian Geologist Liz Cottrell helps put this recent eruption into perspective.

The post Geologist Liz Cottrell puts Eyjafjallajökull’s eruption into perspective appeared first on Smithsonian Insider.

The post Creating a dictionary: Gabriela Pérez Báez, Curator of Linguistics appeared first on Smithsonian Insider.