eta Uncover the potential of RFID with Checkpoint Systems at Retail Risk London By www.retailtechnologyreview.com Published On :: Offering insights into the most effective, tried and tested approaches to managing retail risk, supplier of loss prevention solutions and retail technology, Checkpoint Systems UK, has revealed the conference agenda for its upcoming appearance as title sponsor at Retail Risk London on 22 July 2021. Full Article RFID Exhibitions and Events Data Capture
eta Benefits of RFID in retail: Improved inventory management and happier customers By www.retailtechnologyreview.com Published On :: The use of RFID offers a whole range of advantages, two of which clearly stand out: precision and speed. DENSO explains what this means for the retail sector. Full Article RFID Data Capture
eta Advantages of RFID: The future of retail is digital By www.retailtechnologyreview.com Published On :: According to Forbes, the global smart retail market size is expected to grow at a CAGR of 29.1% by 2030. DENSO accompanies retailers into the future with RFID. Full Article RFID Data Capture
eta Retailers seek adaptable POS software to enhance customer experience By www.retailtechnologyreview.com Published On :: The number of POS software installations at major retail and hospitality operators worldwide surpassed 9 million as of June 2023, according to a new study from strategic research and consulting firm RBR Data Services, a division of Datos Insights. Full Article EPoS Systems Critical Issues
eta Revolutionising retail transactions with SoftPoS By www.retailtechnologyreview.com Published On :: By Brad Hyett, CEO at phos.SoftPoS, also known as Software Point of Sale, is a software-based solution enabling merchants to convert their NFC-enabled smartphones or tablets into functional payment terminals. Full Article EPoS Systems Data Capture Critical Issues
eta Integrating Advanced Software Solutions in Retail for Enhanced Customer Experience By www.retailtechnologyreview.com Published On :: By Jeremy Landau, freelance writer.Retail's dynamic environment is seeing a real shift, driven by the integration of advanced software solutions. This goes beyond a mere technological upgrade – it's about completely transforming the customer experience. Full Article EPoS Systems Internet Retailing Retail Supply Chain
eta What is the newest retail technology? By www.retailtechnologyreview.com Published On :: By Jennifer Richards, freelance writer.The retail landscape is rapidly evolving, and technology is the driving force behind this transformation. As an expert in retail technology, I've observed several groundbreaking trends set to redefine the shopping experience in 2024 and beyond. Here's a look at the most prominent ones: Full Article Critical Issues EPoS Systems Internet Retailing RFID
eta UK retailers must look to point of sale and display solutions to reduce retail theft in 2024 By www.retailtechnologyreview.com Published On :: Mon, 13 Nov 8800 17:07:00 +0000 In the ever-evolving landscape of retail, businesses face an ongoing challenge: theft.Despite many retailers implementing additional security measures, the issue of stolen goods continues to plague the industry with beers and wine, health and beauty products, and baby formula being the most common stolen goods. Full Article EPoS Systems Critical Issues
eta The Rise of Omnichannel Retail: Revolutionizing the Point-of-Sale Experience with AI By www.retailtechnologyreview.com Published On :: By Ryan Edwards, freelance writer.Omnichannel is one of the most effective retail strategies for engaging customers, driving sales, and building lasting relationships. A way to strengthen this game-changing approach is the revolutionary power of Artificial Intelligence (AI). Full Article EPoS Systems Internet Retailing Retail Supply Chain
eta Cleveron’s newest solution enables DIY and home furnishing retailers to automate their click-and-collect processes By www.retailtechnologyreview.com Published On :: Cleveron, a click-and-collect automation solutions innovator, is proud to launch a modular outdoor parcel locker, Cleveron 355. The newest solution is specially engineered for DIY and home furnishing retailers, enabling the automated handover of extra-large items. Full Article Data Capture Retail Supply Chain EPoS Systems
eta EE’s retail stores come to life with Aptos’ Cloud POS By www.retailtechnologyreview.com Published On :: Aptos has announced that EE is introducing a new cloud-based POS solution from Aptos in its retail stores. The technology will enhance EE’s customer engagement capabilities and reduce the IT infrastructure footprint in each store. Full Article EPoS Systems Data Capture Cloud Computing
eta Retailers’ guide to navigating failed payments By www.retailtechnologyreview.com Published On :: By Brad Hyett, CEO at phos.With the news from UK Finance that 93% of all UK cards are now contactless, we cannot underestimate the importance of a reliable digital payment infrastructure. But what happens when traditional chip-and-pin machines fail? We all remember the recent tech outages across McDonald's, Tesco, and Sainsbury's, which forced the outlets to close down. Full Article EPoS Systems Retail Supply Chain Critical Issues Payment Technology
eta Data Fabric in Retail: The Go-To Solution to Boost Customer Experience and Personalization By www.retailtechnologyreview.com Published On :: By Jack Pollard, freelance writer.Retail is one of the most competitive landscapes out there today. Consumption is at an all-time high, but the cost of living crisis means that brands need to fight harder than ever to convince consumers that their products are what they need. Full Article Data Capture EPoS Systems Internet Retailing
eta SUZOHAPP appoints Simon James as New Executive Vice President of Retail & Transportation, EMEA By www.retailtechnologyreview.com Published On :: SUZOHAPP is pleased to announce the appointment of Simon James as its new Executive Vice President of Retail & Transportation.Simon joined SUZOHAPP as Managing Director (MD) of the United Kingdom & Ireland, on September 1, 2018 and has made a very positive impact on our business there in a year's time. Full Article Critical Issues EPoS Systems Kiosk Technology
eta Could self-checkouts become the norm across all retail sectors? By www.retailtechnologyreview.com Published On :: By Ed Smith, freelance journalistSelf-checkouts have proven to be an increasingly popular option for shoppers to take control of their own scanning of items. It can feel a little quicker and allows you to scan then pack your goods at your own pace rather than trying to keep up with a cashier. Full Article Critical Issues Kiosk Technology EPoS Systems
eta Fighting food waste in retail with 2D codes By www.retailtechnologyreview.com Published On :: Across the globe, enough food is produced to feed 10 billion people, yet hunger and famine still prevail. Each year, around 931 million tonnes of food is wasted following production and processing; of this, 569 million tonnes (61%) is consumer waste, and 118 million tonnes (13%) comes from retail. Full Article Data Capture Critical Issues Print and Label
eta 3 Reasons Retailers Need a Price Optimisation Strategy By www.retailtechnologyreview.com Published On :: Sat, 13 Nov 6280 17:11:55 +0000 By Adrian Stokes, freelance writer.In the fast-paced world of retail, simply offering quality products is no longer enough to stay competitive. To thrive, retailers must adopt a strategic approach to pricing. Price optimisation is not just a tool for boosting profits; it's a matter of survival and growth. Here are three reasons why retailers need to embrace price optimisation and the benefits of automating pricing operations. Full Article Retail Supply Chain Print and Label
eta Advantech at Retail Technology Show 2024 in London By www.retailtechnologyreview.com Published On :: Sun, 13 Nov 2940 17:12:58 +0000 In anticipation of the upcoming Retail Technology Show 2024 in London, scheduled between April 24th and the 25th, Advantech is showcasing the next generation of products targeted to this industry. Full Article Digital Signage Data Capture Exhibitions and Events
eta The Retail Technology Show announces the shortlist for its 2024 Innovation Awards By www.retailtechnologyreview.com Published On :: The Retail Technology Show (RTS), the leading industry event that connects retail’s changemakers and leading tech providers, has announced the shortlist of its 2024 Innovation Awards, which champion progressive, best-in-class technologies and solutions. Full Article Exhibitions and Events Retail Supply Chain
eta Retailers and malls embrace facial recognition and video analytics for enhanced security and footfall analysis By www.retailtechnologyreview.com Published On :: Sat, 13 Nov 1520 17:17:45 -0001 In the recent 2-3 years, an increasing number of malls and retail chains have adopted real-time video analytics and facial recognition to enhance security, customer experience and footfall analysis.Some of these technologies are showcased this week at the NRF Protect Conference in Long Beach, California. Full Article Data Capture Exhibitions and Events Surveillance and Security
eta Zyler wins ‘Best Use of Augmented or Virtual Reality’ in The Retail Systems Awards By www.retailtechnologyreview.com Published On :: Anthropics Technology has announced that its AI-powered fashion virtual try-on, Zyler, has won an award by Retail Systems. Full Article Exhibitions and Events Internet Retailing
eta How retail can reap the rewards of RAIN RFID By www.retailtechnologyreview.com Published On :: By Aileen Ryan, President, RAIN Alliance.As costs spiral across the retail sector, maintaining profitability is a growing challenge. Organisations are increasingly seeking practical, affordable solutions that enable them to drive operational efficiencies and reduce overhead costs. Full Article RFID Data Capture Critical Issues
eta Deck the Halls with Cyber Resilience: Tips to Help Retailers Prepare for the Golden Quarter By www.retailtechnologyreview.com Published On :: Mon, 13 Nov 6400 17:26:46 +0000 As the peak festive sales season approaches, retailers face greater cybersecurity risk during the fourth quarter than any other time of year. Last year the average cost of a data breach jumped up 10% between 2023 and 2024. For retailers the cost has increased beyond the global annual average and sits at an 18% YoY increase ($2.96m). Full Article Surveillance and Security Data Capture Critical Issues Cyber Security
eta British retail B2B companies take 42 days to collect and enrich data needed for new product launches, hampering UK productivity, according to Akeneo’s research By www.retailtechnologyreview.com Published On :: British Business-to-Business (B2B) companies take on average 32 days to collect, collate and enrich all the necessary data for a new product launch, significantly impacting UK productivity and go-to-market times, according to research conducted by Akeneo, the Product Experience (PX) Company and leading provider of Product Information Management (PIM) solutions. Full Article Retail Supply Chain Data Capture Critical Issues
eta Scan & Save celebrates third anniversary with retailers praising its impact By www.retailtechnologyreview.com Published On :: Jisp, the retail technology company, has marked the three-year anniversary of its Scan & Save app achieving high performance figures. Jisp reports that, since its launch in 2021, Scan & Save has earned retailers almost £6million while shoppers have saved over £2.2million in that time. Full Article Data Capture Retail Supply Chain
eta Precision Retail launches rewards-based survey plugin to capture consent-based consumer data By www.retailtechnologyreview.com Published On :: The Golden Quarter of retail is approaching. Perfect time for retailers to gather mounds of consumer data. But how to do so compliantly? Two Toronto-based marketing specialists have an answer: Precision Retail, a new venture offering what they believe to be the world's first and only rewards-based post-purchase survey plugin to capture 0PD. Full Article Data Capture Retail Supply Chain
eta gStore by GreyOrange unveils SoftFence - Next-generation virtual shielding for RFID-driven retail operations By www.retailtechnologyreview.com Published On :: GreyOrange Inc. has introduced SoftFence, a virtual shielding technology from its retail software as a service (SaaS) platform, gStore. Full Article RFID Data Capture Retail Supply Chain Cloud Computing
eta Retailers must have the right POS defences to safeguard ESLs, says Harrison Retail By www.retailtechnologyreview.com Published On :: In 2024, the retail landscape has continued to evolve rapidly, with leading retailers adopting the best solutions to increase efficiency and improve customer experience. In recent years, ESLs (Electronic Shelf Labels) have been viewed as the next big thing for accurate price communication and inventory management for retailers. Full Article EPoS Systems Data Capture Critical Issues
eta Overcome These 5 Customer Data Challenges in Retail with Cloud Solutions By www.retailtechnologyreview.com Published On :: By Franklin Carpenter, freelance writer.The importance of customer data in retail continues to grow, pushing businesses to seek efficient management strategies. Cloud computing has proven to be a powerful resource for tackling customer data challenges, enabling retailers to streamline their processes. Full Article Critical Issues Data Capture Internet Retailing Cloud Computing
eta For blood quality and men's health: which vegetables need to be boiled By english.pravda.ru Published On :: Wed, 19 Apr 2023 21:17:00 +0300 Margarita Koroleva, a professor at the Federal Medical and Biological Agency of Russia, a doctor of medical sciences and a dietician, shared her recommendations regarding the way of cooking vegetables to get the best of them. Some vegetables should be boiled to extract as many nutrients as possible. For example, boiled carrots are better absorbed by the body than raw ones, which allows us to obtain more vitamin A from this vegetable. When tomatoes and red peppers are thermally processed, lycopene, a wonderful antioxidant that is highly beneficial for tissue and blood health, is activated and better absorbed by the body. The specialist also advised people with digestive problems should consume boiled turnip and radish, as their nutrients are better digested by the human body if those vegetables are boiled. Full Article Health
eta Study: Online E-Cigarette Retailers Fail to Comply with Sale Regulations By www.newswise.com Published On :: Mon, 11 Nov 2024 11:00:00 EST Online e-cigarette retailers are not consistently adhering to laws aimed at preventing the sale of vaping products to minors, including regulations on age verification, shipping methods and flavor restrictions, report researchers at the Herbert Wertheim School of Public Health and Human Longevity Science at University of California San Diego. Full Article
eta Tuning the Catalytic Behavior of Metal Oxides By www.newswise.com Published On :: Tue, 12 Nov 2024 14:45:40 EST The behavior of catalysts that promote chemical reactions is not always straightforward. Using a combination of experiments and computer simulations, scientists now understand how oxygen affects the way the catalyst copper oxide reacts with hydrogen versus carbon monoxide gases and how to control and enhance related chemical reactions. Full Article
eta The Lean Impact Start-Up Framework: Fueling Innovation for Positive Societal Change By www.newswise.com Published On :: Wed, 06 Nov 2024 10:15:12 EST Full Article
eta Trump Nominates Fox News Host Pete Hegseth as Defense Secretary By world.kbs.co.kr Published On :: Wed, 13 Nov 2024 12:06:47 +0900 [International] : U.S. President-elect Donald Trump has nominated Pete Hegseth, a Fox News host and veteran of the wars in Iraq and Afghanistan, as the next secretary of defense. In a statement issued Tuesday, Trump called the nominee “tough, smart and a true believer in America First,” adding that with Hegseth at the ...[more...] Full Article International
eta Metatron: Angel, Scribe and Former Human By people.howstuffworks.com Published On :: Tue, 12 Nov 2024 10:05:03 -0500 Metatron, angel and mediator between God and humanity, is one of the most mysterious and powerful figures in angelology. Full Article
eta Han Kang's 'The Vegetarian' to be Made into Italian Play By world.kbs.co.kr Published On :: Sat, 12 Oct 2024 14:44:18 +0900 [Culture] : South Korea's first Nobel Prize winner in literature Han Kang's bestselling novel "The Vegetarian" will be made into a play in the Italian language. According to the Korean Cultural Center in Rome, Italian theater company INDEX is set to stage the play in nine major cities of Italy and France, including ...[more...] Full Article Culture
eta 11 Easiest Vegetables to Grow Throughout the Year By home.howstuffworks.com Published On :: Wed, 24 Jul 2024 12:56:01 -0400 Starting your own vegetable garden can be a rewarding and delicious hobby. But choosing the right vegetables can make the difference between a bountiful harvest and a frustrating experience. If you're a beginner, you'll want to start with the easiest vegetables to grow in different seasons. Full Article
eta Nobel Laureate Han Kang Novels on the Big Screen: '채식주의자(Vegetarian)'·'흉터 (Scars)' By world.kbs.co.kr Published On :: 2024-10-18 +09:00 For today’s #MovieSpotlight, we are joined by film critics Jason Bechervaise and Darcy Paquet to celebrate Han Kang’s Nobel Prize in Literature win! #한강...[more...] Full Article Economy&It
eta UK assessment of technology-critical minerals and metals - British Geological Survey By news.google.com Published On :: Thu, 12 Oct 2023 08:45:08 GMT UK assessment of technology-critical minerals and metals British Geological Survey Full Article
eta Crystal structures of three uranyl–acetate–bipyridine complexes crystallized from hydraulic fracking fluid By journals.iucr.org Published On :: 2024-01-01 Hydraulic fracking exposes shale plays to acidic hydraulic fracking fluid (HFF), releasing toxic uranium (U) along with the desired oil and gas. With no existing methods to ensure U remains sequestered in the shale, this study sought to add organic ligands to HFF to explore potential U retention in shale plays. To test this possibility, incubations were set up in which uranyl acetate and one organic bipyridine ligand (either 2,2'-, 2,3'-, 2,4'-, or 4,4'-bipyridine) were added to pristine HFF as the crystallization medium. After several months and complete evaporation of all volatiles, bulk yellow crystalline material was obtained from the incubations, three of which yielded crystals suitable for single-crystal analysis, resulting in two novel structures and a high-quality structure of a previously described compound. The UO2VI acetate complexes bis(acetato-κ2O,O')(2,2'-bipyridine-κ2N,N')dioxidouranium(VI), [U(C2H3O2)2O2(C10H8N2)2] or [2,2'-bipyridine]UVIO2(CH3CO2)2, (I), and bis(acetato-κ2O,O')(2,4'-bipyridine-κN1')dioxidouranium(VI), [U(C2H3O2)2O2(C10H8N2)2] or [2,4'-bipyridine]2UVIO2(CH3CO2)2, (III), contain eight-coordinate UVI in a pseudo-hexagonal bipyramidal coordination geometry and are molecular, packing via weak C—H...O/N interactions, whereas catena-poly[bis(2,3'-bipyridinium) [di-μ-acetato-μ3-hydroxido-μ-hydroxido-di-μ3-oxido-hexaoxidotriuranium(VI)]–2,3'-bipyridine–water (1/1/1)], (C10H9N2)2[U3(C2H3O2)2O8(OH)2]·C10H8N2·H2O or {[2,3'-bipyridinium]2[2,3'-bipyridine][(UVIO2)3(O)2(OH)2(CH3CO2)2·H2O]}n, (II), forms an ionic one-dimensional polymer with seven-coordinate pentagonal bipyramidal UVI centers and hydrogen-bonding interactions within each chain. The formation of these crystals could indicate the potential for bipyridine to bind with U in shale during fracking, which will be explored in a future study via ICP-MS (inductively coupled plasma mass spectrometry) analyses of U concentration in HFF/bipyridine/shale incubations. The variation seen here between the molecular structures may indicate variance in the ability of bipyridine isomers to form complexes with U, which could impact their ability to retain U within shale in the context of fracking. Full Article text
eta GraphT–T (V1.0Beta), a program for embedding and visualizing periodic graphs in 3D Euclidean space By journals.iucr.org Published On :: 2024-04-29 Following the work of Day & Hawthorne [Acta Cryst. (2022), A78, 212–233] and Day et al. [Acta Cryst. (2024), A80, 258–281], the program GraphT–T has been developed to embed graphical representations of observed and hypothetical chains of (SiO4)4− tetrahedra into 2D and 3D Euclidean space. During embedding, the distance between linked vertices (T–T distances) and the distance between unlinked vertices (T⋯T separations) in the resultant unit-distance graph are restrained to the average observed distance between linked Si tetrahedra (3.06±0.15 Å) and the minimum separation between unlinked vertices is restrained to be equal to or greater than the minimum distance between unlinked Si tetrahedra (3.713 Å) in silicate minerals. The notional interactions between vertices are described by a 3D spring-force algorithm in which the attractive forces between linked vertices behave according to Hooke's law and the repulsive forces between unlinked vertices behave according to Coulomb's law. Embedding parameters (i.e. spring coefficient, k, and Coulomb's constant, K) are iteratively refined during embedding to determine if it is possible to embed a given graph to produce a unit-distance graph with T–T distances and T⋯T separations that are compatible with the observed T–T distances and T⋯T separations in crystal structures. The resultant unit-distance graphs are denoted as compatible and may form crystal structures if and only if all distances between linked vertices (T–T distances) agree with the average observed distance between linked Si tetrahedra (3.06±0.15 Å) and the minimum separation between unlinked vertices is equal to or greater than the minimum distance between unlinked Si tetrahedra (3.713 Å) in silicate minerals. If the unit-distance graph does not satisfy these conditions, it is considered incompatible and the corresponding chain of tetrahedra is unlikely to form crystal structures. Using GraphT–T, Day et al. [Acta Cryst. (2024), A80, 258–281] have shown that several topological properties of chain graphs influence the flexibility (and rigidity) of the corresponding chains of Si tetrahedra and may explain why particular compatible chain arrangements (and the minerals in which they occur) are more common than others and/or why incompatible chain arrangements do not occur in crystals despite being topologically possible. Full Article text
eta Crystal structure of guanosine 5'-monophosphate synthetase from the thermophilic bacterium Thermus thermophilus HB8 By journals.iucr.org Published On :: 2024-09-18 Guanosine 5'-monophosphate (GMP) synthetase (GuaA) catalyzes the last step of GMP synthesis in the purine nucleotide biosynthetic pathway. This enzyme catalyzes a reaction in which xanthine 5'-monophosphate (XMP) is converted to GMP in the presence of Gln and ATP through an adenyl-XMP intermediate. A structure of an XMP-bound form of GuaA from the domain Bacteria has not yet been determined. In this study, the crystal structure of an XMP-bound form of GuaA from the thermophilic bacterium Thermus thermophilus HB8 (TtGuaA) was determined at a resolution of 2.20 Å and that of an apo form of TtGuaA was determined at 2.10 Å resolution. TtGuaA forms a homodimer, and the monomer is composed of three domains, which is a typical structure for GuaA. Disordered regions in the crystal structure were obtained from the AlphaFold2-predicted model structure, and a model with substrates (Gln, XMP and ATP) was constructed for molecular-dynamics (MD) simulations. The structural fluctuations of the TtGuaA dimer as well as the interactions between the active-site residues were analyzed by MD simulations. Full Article text
eta Improving the reliability of small- and wide-angle X-ray scattering measurements of anisotropic precipitates in metallic alloys using sample rotation By journals.iucr.org Published On :: Rotations of small- and wide-angle X-ray scattering samples during acquisition are shown to give a drastic improvement in the reliability of the characterization of anisotropic precipitates in metallic alloys. Full Article text
eta Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 By journals.iucr.org Published On :: The crystal structure of a metabolite of the insecticide/acaricide etoxazole, designated R13 is presented along with a Hirshfeld surface analysis of intermolecular interactions present in the crystal structure. Full Article text
eta Improving the reliability of small- and wide-angle X-ray scattering measurements of anisotropic precipitates in metallic alloys using sample rotation By journals.iucr.org Published On :: 2024-11-04 Nanometric precipitates in metallic alloys often have highly anisotropic shapes. Given the large grain size and non-random texture typical of these alloys, performing small- and wide-angle X-ray scattering (SAXS/WAXS) measurements on such samples for determining their characteristics (typically size and volume fraction) results in highly anisotropic and irreproducible data. Rotations of flat samples during SAXS/WAXS acquisitions are presented here as a solution to these anisotropy issues. Two aluminium alloys containing anisotropic precipitates are used as examples to validate the approach with a −45°/45° angular range. Clear improvements can be seen on the SAXS I(q) fitting and the consistency between the different SAXS/WAXS measurements. This methodology results in more reliable measurements of the precipitate's characteristics, and thus allows for time- and space-resolved measurements with higher accuracy. Full Article text
eta Crystal structure and Hirshfeld-surface analysis of an etoxazole metabolite designated R13 By journals.iucr.org Published On :: 2024-11-08 The etoxazole metabolite R13, systematic name 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)oxazole (C21H21F2NO2), results from the oxidation of etoxazole, a chitin synthesis inhibitor belonging to the oxazoline class, widely used as an insecticide/acaricide since 1998. The structure of R13 features a central oxazole ring with attached 2,6-difluorophenyl and 4-t-butyl-2-ethoxyphenyl moieties. The overall conformation gives dihedral angles between these rings and the oxazole of 24.91 (5)° (with difluorophenyl) and 15.30 (6)° (with t-butyl-ethoxyphenyl), indicating an overall deviation from planarity. Additionally, torsion angles of the ethoxy and t-butyl groups define the orientation of these substituents relative to their benzene ring. In the crystal packing, no significant hydrogen bonds are present, but a Hirshfeld surface analysis highlights weak intermolecular contacts leading to π–π-stacked dimers linked by weak C—H...N contacts. The packing analysis confirms that most intermolecular interactions involve hydrogen atoms. Full Article text
eta The role of carboxylate ligand orbitals in the breathing dynamics of a metal-organic framework by resonant X-ray emission spectroscopy By journals.iucr.org Published On :: 2024-02-16 Metal-organic frameworks (MOFs) exhibit structural flexibility induced by temperature and guest adsorption, as demonstrated in the structural breathing transition in certain MOFs between narrow-pore and large-pore phases. Soft modes were suggested to entropically drive such pore breathing through enhanced vibrational dynamics at high temperatures. In this work, oxygen K-edge resonant X-ray emission spectroscopy of the MIL-53(Al) MOF was performed to selectively probe the electronic perturbation accompanying pore breathing dynamics at the ligand carboxylate site for metal–ligand interaction. It was observed that the temperature-induced vibrational dynamics involves switching occupancy between antisymmetric and symmetric configurations of the carboxylate oxygen lone pair orbitals, through which electron density around carboxylate oxygen sites is redistributed and metal–ligand interactions are tuned. In turn, water adsorption involves an additional perturbation of π orbitals not observed in the structural change solely induced by temperature. Full Article text
eta Improving sensitivity of XANES structural fit to the bridged metal–metal coordination By journals.iucr.org Published On :: 2024-03-26 Hard X-ray absorption spectroscopy is a valuable in situ probe for non-destructive diagnostics of metal sites. The low-energy interval of a spectrum (XANES) contains information about the metal oxidation state, ligand type, symmetry and distances in the first coordination shell but shows almost no dependency on the bridged metal–metal bond length. The higher-energy interval (EXAFS), on the contrary, is more sensitive to the coordination numbers and can decouple the contribution from distances in different coordination shells. Supervised machine-learning methods can combine information from different intervals of a spectrum; however, computational approaches for the near-edge region of the spectrum and higher energies are different. This work aims to keep all benefits of XANES and extend its sensitivity towards the interatomic distances in the first and second coordination shells. Using a binuclear bridged copper complex as a case study and cross-validation analysis as a quantitative tool it is shown that the first 170 eV above the edge are already sufficient to balance the contributions of Cu–O/N scattering and Cu–Cu scattering. As a more general outcome this work highlights the trivial but often overlooked importance of using `longer' energy intervals of XANES for structural refinement and machine-learning predictions. The first 200 eV above the absorption edge still do not require parametrization of Debye–Waller damping and can be calculated within full multiple scattering or finite difference approximations with only moderately increased computational costs. Full Article text
eta Bis[μ-bis(pyridin-2-yl)methanone oxime-κ3N:,N',N'']bis[diacetato-κ2O,O';κO-zinc(II)] By journals.iucr.org Published On :: 2024-02-16 The structure of the title complex, [Zn2(C2H3O2)4(C11H9N3O)2], is triclinic containing half of the molecule in the asymmetric unit. Each zinc atom is coordinated to a pyridyl and oxime nitrogen from one di-2-pyridyl ketone oxime (dpko) ligand and a third nitrogen from the other dpko pyridyl ring. Additionally, each zinc is coordinated to two acetato anions, one of which is bidentate and the other monodentate. The uncoordinated oxygen of the monodentate acetato group is involved in a hydrogen bond with the oxime hydrogen. The packing in the crystal is assisted by weak C—H⋯O interactions between acetato groups and neighboring pyridyl rings. Full Article text
eta Poly[[μ3-2-(benzotriazol-1-yl)acetato-κ3O:O':N3]chlorido(ethanol-κO)cobalt(II)] By journals.iucr.org Published On :: 2024-07-05 In the title compound, [Co(C8H6N3O2)Cl(C2H5OH)]n, the CoII atoms adopt octahedral trans-CoN2O4 and tetrahedral CoCl2O2 coordination geometries (site symmetries overline{1} and m, respectively). The bridging μ3-O:O:N 2-(benzotriazol-1-yl)acetato ligands connect the octahedral cobalt nodes into (010) sheets and the CoCl2 fragments link the sheets into a tri-periodic network. The structure displays O—H⋯O hydrogen bonding and the ethanol molecule is disordered over two orientations. Full Article text