The title compound, [Mn(C3H7NO)4(H2O)2][Cu5(C7H4NO3)4]·C3H7NO or cis-[Mn(H2O)2(DMF)4]{Cu[12-MCCu(II)N(shi)-4]}·DMF, where MC is metallacrown, shi3− is salicyl­hydroximate, and DMF is N,N-di­methyl­formamide, crystallizes in the monoclinic space group P21/n. Two crystallographically independent metallacrown anions are present in the structure, and both anions exhibit minor main mol­ecule disorder by an approximate (non-crystallographic) 180° rotation with occupancy ratios of 0.9010 (9) to 0.0990 (9) for one anion and 0.9497 (8) to 0.0503 (8) for the other. Each penta­copper(II) metallacrown contains four CuII ions in the MC ring and a CuII ion captured in the central cavity. Each CuII ion is four-coordinate with a square-planar geometry. The anionic {Cu[12-MCCu(II)N(shi)-4]}2− is charged-balanced by the presence of a cis-[Mn(H2O)2(DMF)4]2+ cation located in the lattice. In addition, the octa­hedral MnII counter-cation is hydrogen bonded to both MC anions via the coordinated water mol­ecules of the MnII ion. The water mol­ecules form hydrogen bonds with the phenolate and carbonyl oxygen atoms of the shi3− ligands of the MCs.

The title compound, C19H17ClN4O2, was obtained via a two-step synthesis involving the enol-mediated click Dimroth reaction of 4-azido­anisole with methyl 3-cyclo­propyl-3-oxo­propano­ate leading to the 5-cyclo­propyl-1-(4-meth­oxy­phen­yl)-1H-1,2,3-triazole-4-carb­oxy­lic acid and subsequent acid amidation with 4-chloro­aniline by 1,1'-carbonyl­diimidazole (CDI). It crystallizes in space group P21/n, with one mol­ecule in the asymmetric unit. In the extended structure, two mol­ecules arranged in a near coplanar fashion relative to the triazole ring planes are inter­connected by N—H⋯N and C—H⋯N hydrogen bonds into a homodimer. The formation of dimers is a consequence of the above inter­action and the edge-to-face stacking of aromatic rings, which are turned by 58.0 (3)° relative to each other. The dimers are linked by C—H⋯O inter­actions into ribbons. DFT calculations demonstrate that the frontier mol­ecular orbitals are well separated in energy and the HOMO is largely localized on the 4-chloro­phenyl amide motif while the LUMO is associated with aryl­triazole grouping. A Hirshfeld surface analysis was performed to further analyse the inter­molecular inter­actions.

Herein the nucleation pathway of conformational polymorphs was revealed by studying the relationships and distinctions among a series of α,ω-alkanedicarboxylic acids [HOOC–(CH2)n−2–COOH, named DAn, where n = 5, 7, 9, 11, 13, 15] in the solid state and in solution. Their polymorphic outcomes, with the exception of DA5, show solvent dependence: form I with conformation I crystallizes from solvents with hydrogen-bond donating (HBD) ability, whereas form II with conformation II crystallizes preferentially from solvents with no HBD ability. In contrast, form II of DA5 does not crystallize in any of the solvents used. Quantum mechanical computation showed that there is no direct conformational link between the solvents and the resultant polymorphic outcomes. Surprisingly, solute aggregates were found in no-HBD solvents by Fourier transform infrared spectroscopy, and only monomers could be detected in HBD solvents, suggesting stronger solvation. Furthermore, it was found that all six compounds including DA5 followed the same pattern in solution. Moreover, crystal-packing efficiency calculations and stability tests stated that dimorphs of DA5 bear a greater stability difference than others. These suggest that the rearrangement from conformation II to I could not be limited by hard desolvation in HBD solvents, where form I was also obtained. In other systems, metastable II was produced in the same solvents, probably as a result of the rearrangement being limited by hard desolvation. In this work, a comparative study uncovers the proposed nucleation pathway: difficulty in desolvation has a remarkable effect on the result of rearrangement and nucleation outcome.

p-Hydroxymandelate oxidase (Hmo) is a flavin mononucleotide (FMN)-dependent enzyme that oxidizes mandelate to benzoylformate. How the FMN-dependent oxidation is executed by Hmo remains unclear at the molecular level. A continuum of snapshots from crystal structures of Hmo and its mutants in complex with physiological/nonphysiological substrates, products and inhibitors provides a rationale for its substrate enantioselectivity/promiscuity, its active-site geometry/reactivity and its direct hydride-transfer mechanism. A single mutant, Y128F, that extends the two-electron oxidation reaction to a four-electron oxidative decarboxylation reaction was unexpectedly observed. Biochemical and structural approaches, including biochemistry, kinetics, stable isotope labeling and X-ray crystallo­graphy, were exploited to reach these conclusions and provide additional insights.

Propagation-based phase-contrast X-ray imaging is by now a well established imaging technique, which – as a full-field technique – is particularly useful for tomography applications. Since it can be implemented with synchrotron radiation and at laboratory micro-focus sources, it covers a wide range of applications. A limiting factor in its development has been the phase-retrieval step, which was often performed using methods with a limited regime of applicability, typically based on linearization. In this work, a much larger set of algorithms, which covers a wide range of cases (experimental parameters, objects and constraints), is compiled into a single toolbox – the HoloTomoToolbox – which is made publicly available. Importantly, the unified structure of the implemented phase-retrieval functions facilitates their use and performance test on different experimental data.

In the title compound, {[Cu(C14H8O4)(C11H10N4O)(H2O)]·1.25H2O}n, the CuII cations are coordinated in a square-pyramidal fashion by trans carboxylate O-atom donors from two diphenate (dip) ligands, trans pyridyl N-atom donors from two bis(4-pyridyl)urea (bpu) ligands, and a ligated water molecule in the apical position. [Cu(H2O)(dip)(bpu)]n coordination polymer layer motifs are oriented parallel to (overline{1}02). These layer motifs display a standard (4,4) rectangular grid topology and stack in an AAA pattern along the a-axis direction to form the full three-dimensional crystal structure of the title compound, mediated by N—H...O and O—H...O hydrogen bonding patterns involving the water molecules of crystallization.

The words “box jelly” may bring to mind something sweet and tasty, but the banded box jelly of Bonaire is a highly venomous jellyfish with […]

The post “Ohboya!” It’s the Bonaire banded box jellyfish, a new species appeared first on Smithsonian Insider.

A box jellyfish from the Caribbean appears to have recently become established in the red mangroves of Florida near Boca Raton.

The post Caribbean box jellyfish now thriving in southern Florida appeared first on Smithsonian Insider.

l-Hydroxyproline (l-Hyp) is a nonstandard amino acid that is present in certain proteins, in some antibiotics and in the cell-wall components of plants. l-Hyp is the product of the post-translational modification of protein prolines by prolyl hydroxylase enzymes, and the isomers trans-3-hydroxy-l-proline (T3LHyp) and trans-4-hydroxy-l-proline (T4LHyp) are major components of mammalian collagen. T4LHyp follows two distinct degradation pathways in bacteria and mammals, while T3LHyp is metabolized by a two-step metabolic pathway that is conserved in bacteria and mammals, which involves a T3LHyp dehydratase and a Δ1-pyrroline-2-carboxylate (Pyr2C) reductase. In order to shed light on the structure and catalysis of the enzyme involved in the second step of the T3LHyp degradation pathway, the crystal structure of Pyr2C reductase from the archaeon Thermococcus litoralis DSM 5473 complexed with NADH and l-proline is presented. The model allows the mapping of the residues involved in cofactor and product binding and represents a valid model for rationalizing the catalysis of Pyr2C reductases.

The post Smithsonian conservators open 2001 Jim Thorpe Wheaties Box from the Smithsonian’s National Museum of the American Indian appeared first on Smithsonian Insider.

Now that we have a deal between Time Warner Cable and CBS, we can turn our Hollywood focus back on the movie industry.

Steve Julian: Business analyst Mark Lacter, would you agree it's been an up and down summer at the box office?

Mark Lacter: It's been a flaky summer for Hollywood, Steve.  On the plus side, ticket revenue was up more than 10 percent, and attendance increased around six-and-a-half percent compared with last year (this covers the first week of May through Labor Day weekend).  The problem is that the studios and their investors spent huge amounts of money to make a lot of these movies, and they had to compete in a very crowded market - 23 big-budget films came out this summer, which is way higher than normal, and some of them never had a chance.

Julian: Some examples?

Lacter: Probably the biggest clunker was "The Lone Ranger," which could end up losing close to $200 million for Disney.  Another big disappointment was "White House Down," which was distributed by Sony and brought in only $140 million, which for a big-budget action film is really bad.  Even a film like "Pacific Rim," which did well at the box office, might still end up in the red because the production and marketing costs were so high.

Julian: And summer, of course, is the time when studios want to bring out these monster releases -

Lacter: - right, what they call "tent poles" - and in that category, the biggest winner was Disney's "Iron Man," which took in $1.2 billion.  Also having a great summer was "Monsters University" from Pixar, with $700 million.  You also had "Despicable Me 2" and "Fast and Furious 6," which might not be our cup of tea (speak for yourself, it takes me back to my police car days!), but did very well for Universal.  Eight of the top 12 films this summer were sequels - and yet, sequels were no guarantee of success (a number of them really struggled).  And, some non-blockbuster films found considerable success: "Now You See Me" from Lionsgate only cost $75 million to make.

Julian: So, in some ways, Hollywood was its usual unpredictable self.

Lacter: That's right - and don't expect any big changes in strategy when it comes to big-budget films.  The prospect of having huge success with one of these blockbusters is just too great, but perhaps more important is the fact that many of these films are financed by multiple groups of investors, and so the risk is spread around.  It's not like the old days when a studio bankrolled the whole thing.

Julian: Though, sounds like it's bad news for the city of Los Angeles: the "Man of Steel" sequel is going to be shot in Michigan?

Lacter: Mayor Garcetti has actually declared a state of emergency because the city keeps losing business to other states that offer big tax incentives to films - what's known as runaway production.  The truth is that business has been lost over the years, but L.A. is hardly in any danger of losing its spot as the center of entertainment.  And, you can see that with the L.A. County Board of Supervisors signing off on Disney's plan for a TV and movie production facility near Santa Clarita that will add more than a half-million square feet of studio space.

Julian: And, Universal's expanding, too.

Lacter: Earlier this year, Universal was given the approval to build more production facilities, and Paramount is planning an expansion, as well.  Now, these are all very ambitious projects - not the sort of investments that would be made if these studios were looking elsewhere to make movies and TV shows.  And, of course, they mean jobs - actually, employment levels in the entertainment industry have remained fairly steady going back the last decade.

Julian: Are there states that are pulling back their incentives?

Lacter: Yes, the state of North Carolina, which has been especially aggressive in using tax incentives to draw in movies and television going back to the 80s, is phasing out the giveaways because legislators have decided that the economic benefits aren't worth the tax revenues being lost.  And, other states with tax incentive programs are pulling back as well - they're finding that the payback is very difficult to measure.

Mark Lacter writes for Los Angeles Magazine and pens the business blog at LA Observed.com.

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

In the first reported crystal structure involving the potential ligand N,N',N''-tris­(2-pyridin­yl)-1,3,5-benzene­tricarboxamide, inter­molecular N—H⋯O hydrogen bonds link the mol­ecules via their amide groups into slanted ladder-like chains. Only two of the three amide groups in the mol­ecule are involved in hydrogen bonding, which influences the degree of out-of-plane twisting at each amide group.

In the first reported crystal structure involving the potential ligand N,N',N''-tris(pyridin-2-yl)benzene-1,3,5-tricarboxamide, C24H18N6O3, intermolecular N—H...O hydrogen bonds link the molecules via their amide groups into slanted ladder-like chains, in which the uprights of the ladder are formed by the hydrogen-bonding interactions and the benzene ring cores of the molecules act as the rungs of the ladder. Only two of the three amide groups in the molecule are involved in hydrogen bonding and this influences the degree of out-of-plane twisting at each amide group, with the twist being more significant for those amide groups participating in hydrogen bonds.

The enanti­opure monopyrrolidine derivative (2S)-methyl (Z)-5-(2-tert-but­oxy-1-cyano-2-oxo­ethyl­idene)pyrrolidine-2-carboxyl­ate, C13H18N2O4, (1), represents a potential ligand and an attractive inter­mediate for the synthesis of chiral metal com­plexes. At the mol­ecular level, the com­pound features an intra­molecular N—H⋯O hydrogen bond; neighbouring mol­ecules inter­act via N—H⋯N contacts to form chains along [100]. Due to its elemental com­position, resonant scattering of the target com­pound is entirely insignificant for diffraction experiments with Mo Kα and small even for Cu Kα radiation. A preliminary study with the harder radiation type confirmed the chiral space group and the suitability of the single crystal chosen; as expected, the results concerning the absolute structure remained com­pletely inconclusive. A second data collection with the longer wavelength gave satisfactory quality indicators for the correct handedness of the mol­ecule, albeit with high standard uncertainties. The absolute configuration has been assessed independently: CD spectra for both enanti­omers of the target mol­ecule were calculated and the spectrum for the S-configured stereoisomer was in agreement with the experiment. The Cotton effect of (1) may be ascribed to π–π* transitions from HOMO to LUMO and from HOMO to LUMO+1. As both independent techniques agree with respect to the handedness of the target mol­ecule, the absolute structure may be assigned with a high degree of confidence.

Sustainable consumption and production (SCP) programmes are frameworks to systemically develop sustainability. New research has analysed three national SCP programmes in the UK, Sweden and Finland and concluded that, rather than provide a strong roadmap for sustainability, they tend to be a toolbox of good but scattered initiatives.

Restaurants and cafes are closed to sit-down customers so food services across the Sydney are getting creative, offering you an easier way to do-it-yourself from the comfort of your own home.

When I told people I was going to try axe throwing, I was met mostly with confused expressions. While in America the target sport has fast become a popular pastime, the UK has yet to catch up. That is about to change, however, as the world’s largest urban axe throwing company, Bad Axe, has just opened its first venue outside of North America.

Piper, a black cat that's made her home in a drainage pipe along Atlanta's Beltline, has become the trail's unofficial mascot and even has a mailbox.

Watch the fire spin and swirl as its driven up towards the heavens by an array of well-placed box fans to the soothing tune of 'Moonlight Sonata.'

Famed architect Renzo Piano completes a self-sustaining micro-home named Diogene.

Boxed wine is quick becoming a favorite of eco-friendly wineries and organic wine drinkers who are starting to love brands like yellow + blue.

The Blissmobox is a monthly subscription that delivers a cornucopia of organic and Fair Trade goodies right to your door.

The Conscious Box delivers new greener goods and goodies to your doorstep every month for around the price of two tickets to the movies.

Muncie, Indiana, police department lets residents pay off parking tickets with donations to the local animal shelter.

A new report from the Natural Resources Defense Council details the staggering environmental cost of DVRing 'The Real Housewives of New Jersey' every week.

A lot has changed in American politics in the last year, and a lot has stayed the same.

The scavenge-happy folks at Fireclay Tile launch a Kickstarter campaign to help transform old CRT TVs and computer monitors into stunning glass tiles.

If you have an indoor cat, you have a litter box. Finding a good place to keep the box is tricky, especially if you live in a small place. Here are some ideas.

Hype builds around Bloom Energy's flagship solid oxide fuel cell -- a cleaner, greener 'power plant in a box.'

North Carolina State University's new pizza box composting project raises the bar for college recycling programs.

Turns out that food is one of the worst contaminants in the paper recycling process.

The shelter was swamped with calls to adopt dumped kittens.

An online petition is calling on toothpaste manufacturers to drop cardboard box packaging.

Powerful. Tough. Future-Proof.(NYB)

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The next biggest boxing film, a new Rocky sequel, is set to be released in December 2006 or early 2007. Written and directed by Sylvester Stallone, Rocky VI, also called Rocky Balboa, has primarily been filmed throughout Philadelphia, Pennsylvania.

Read the latest X-Box 360 Articles from ArticleGeek.com

The Xbox360 is a video game console that is visionary. It competes with the Sony Play Station 3 and Nintendo Revolution. A gamers' dream machine, the Xbox 360 is sold in two versions a premium edition that has a hard drive, a wireless controller, headset, Ethernet cable, a HD AV cable, and an Xbox live silver subscription and a core system. ed.

Gamers and techies have waited with bated breath for advancements and innovations in gaming. To set the pulse racing and the mind thinking one needs to be challenged. This has become possible by computer technology and the wonderful world of gaming.

With a variety of gaming consoles available today, all produced by well known and high profile corporations, it can be difficult to know which one is the best to invest your hard earned money in

Learn more about the xbox 360 and the differences between the silver and gold versions as well as other capabilities.