hal More than half of European heat-related deaths in summer 2022 attributed to anthropogenic warming By ifp.nyu.edu Published On :: Sat, 02 Nov 2024 11:03:24 +0000 According to the research, 38,154 of the 68,593 heat-related deaths in the summer of 2022 would not have occurred without anthropogenic warming. The post More than half of European heat-related deaths in summer 2022 attributed to anthropogenic warming was curated by information for practice. Full Article News
hal Heatwave interventions must reduce invisible gendered challenges in the Global South By ifp.nyu.edu Published On :: Sun, 03 Nov 2024 17:26:38 +0000 The post Heatwave interventions must reduce invisible gendered challenges in the Global South was curated by information for practice. Full Article Open Access Journal Articles
hal Study Brain Mechanisms of Frustration With Magnetoencephalography in Healthy Volunteers By ifp.nyu.edu Published On :: Sat, 09 Nov 2024 02:28:02 +0000 The post Study Brain Mechanisms of Frustration With Magnetoencephalography in Healthy Volunteers was curated by information for practice. Full Article Clinical Trials
hal Using Legitimation Code Theory to explore knowledge building in English medium higher education teaching: methodological challenges and innovations By ifp.nyu.edu Published On :: Tue, 05 Nov 2024 09:29:38 +0000 Volume 29, Issue 7, October 2024. Read the full article › The post Using Legitimation Code Theory to explore knowledge building in English medium higher education teaching: methodological challenges and innovations was curated by information for practice. Full Article Journal Article Abstracts
hal Good Morning, News: New Info on Ballot Burner, Election Day Freak-Outs Commence, and This Is Halloween By www.portlandmercury.com Published On :: Thu, 31 Oct 2024 08:49:00 -0700 by Wm. Steven Humphrey If you’re reading this, you probably know the value of the Mercury’s news reporting, arts and culture coverage, event calendar, and the bevy of events we host throughout the year. The work we do helps our city shine, but we can’t do it without your support. If you believe Portland benefits from smart, local journalism and arts coverage, please consider making a small monthly contribution, because without you, there is no us. Thanks for your support! GOOD MORNING, PORTLAND! ???? Look, it's time for two things: VOTING and NAIL-BITING. We're T-minus five days from the November 5 election, so (if you haven't already) it's time to fill out your ballot! Need help? Then check out the Mercury's Election Issue (in more than 500 spots around town) which comes complete with all our endorsements AND our handy-dandy voter cheat sheet! I can't help you with the nail-biting... but I can provide some NEWS. IN LOCAL NEWS: • Police have revealed more about the Ballot Box Bomber (igniter?) who dropped incendiary devices into election boxes in Portland (harming three ballots) and Vancouver (destroying 475). Cops previously identified the make and model of the car—a Volvo S60—and says the suspect is likely a "Caucasian male, 30-40 years of age, very short hair or balding, thin to medium build, thin face, wearing a dark shirt, highly knowledgeable in both metal fabrication and welding." A reward of $2,500 has been offered for information that leads to the arrest of the individual, who police say may strike again. • In other election news, city leaders are freaking out over the possibility of civil unrest on election night if an authoritarian despot takes office with the intent of dismantling democracy and making life a living hell for anyone other than his supporters (which is to say, wealthy business leaders and Christian nationalists). Portland Police officers plan to work 12 hour shifts starting on election day, outgoing DA Mike Schmidt is promising criminal prosecutions for those who commit violence and/or the destruction of property, and the county is freeing up jail beds. And of course, Portland's shadow mayor—Andrew Hoan of the Portland Metro Chamber (AKA Portland Business Alliance)—is once again being platformed by local media, and blaming protesters for Portland's shitty reputation when it was his own allies in the millionaire and political class who in 2020 cried like babies to Fox News and the New York Times that Portland was "dead" and a hellhole, because they weren't getting the tax breaks they felt they were entitled to. Reminder that while there definitely a small group of violent a-holes mixed in with the thousands who were righteously protesting police violence against people of color, most of the so-called riots were not riots, and that these cynical attempts by the city (and its business rulers) to curb free speech is exactly why we don't want Trump in office. Stop being fooled. Independent Audit: Portland has done almost no oversight of business districts that could criminalize homelessnessLame duck City Council: Let’s give them a 10 year contract extension!????????????????????????https://t.co/WaNF5JnDqP — Portland for All (@PDXforAll) October 30, 2024 • Oregon's largest gas utility, NW Natural, is on the receiving end of two lawsuits alleging they use greenwashing tactics to hide the negative environmental impact of natural gas, while knowingly disenfranchising customers and contributing to the climate crisis. Our Taylor Griggs has the details. Oregon’s first romance-only bookstore is now open in Portland https://t.co/vRKgRyRWa9 — Ryan Haas (@ryanjhaas) October 31, 2024 • Big news: Our own Rose City Rollers derby team will be hosting the Women’s Flat Track Derby Association Global Championships this weekend, right here in Portland! Our Rollers will also be competing for their fifth straight championship win. Trust me, I've attended one of these championships and they are a goddamn BLAST. Interested in going, and learning more RCR's very interesting history? Check out this banger of a story from our own Courtney Vaughn. • Oh, and HAPPY HALLOWEEN (to those in my coven who celebrate). For those planning on trick-or-treating tonight, you better find matching raincoat to go with your Sexy Chipotle Fork costume—the weather forecast calls for steady rain during the prime candy grabbin' hours. Looking for fun on election night? Join your friends at Mississippi Studios for the Mercury's official election night watch party—hosted by the hilarious Alex Falcone and Shain Brenden! (And what? IT'S FREE!)https://t.co/OXyBltoyPr — Portland Mercury ???? (@portlandmercury) October 29, 2024 IN NATIONAL/WORLD NEWS: • And because it's impossible to think about anything else, here's your roundup of ELECTION HEADLINES: "Trump says he would 'protect' women, 'whether the women like it or not'" • "Dems see signs for optimism in gender gap in early vote" • "At least a quarter million cancel Washington Post subscriptions after non-endorsement, report says" • "MAGA activists say the election is rigged, vow to overturn the results if Trump loses" • "Trump and Johnson hand Democrats an 11th-hour lifeline" • "Election officials are outmatched by Elon Musk’s misinformation machine" • "Trump transition official says RFK Jr. wants to force vaccines off the market" • "Harris’s momentum in California energizes House Democrats, rattles GOP" President Biden and ... guess who ?! ????First Lady Jill Biden dressed as a panda for a White House Halloween event @WUSA9 pic.twitter.com/NvFLgt1x4j — Lorenzo Hall (@LorenzoHall) October 31, 2024 • The Los Angeles Dodgers are the newest World Series champions after defeating the New York Yankees 7-6 last night in a five game series. It was a stunning comeback for the Dodgers who were behind 5-0 in the third inning before the Yankees committed three errors and the Dodgers came roaring back in the fifth and eighth innings to seal the deal. • In a show of impotent masculinity, North Korea launched a test of their new long-range test missile that has the ability to reach the US mainland. The test launch was in obvious response to Washington's announcement that the North Korean dictatorship was sending troops to Ukraine to aid the Russians. SNL is Brat https://t.co/EMld5xBEU6 — Pitchfork (@pitchfork) October 31, 2024 • A blast from the somewhat recent past (though it feels like a million years ago): The star of Tiger King, Joe Exotic, has announced he is engaged to a fellow inmate in a Texas prison, where he's serving a 21-year stretch for hiring a hitman to kill competitor Carole Baskin, as well as multiple counts of wildlife crimes. • And finally... if this actually happened at museums—I WOULD GO ALL THE TIME. @anakins85 #thedramaisreal #grabsomepopcorn #thatsart ♬ original sound - All ???? No Shade! Full Article Good Morning News!
hal Despite Progress Of LGBT Rights In U.S., Challenges Remain Abroad By www.npr.org Published On :: Thu, 31 Jul 2014 12:53:32 -0400 Around the world, it can still be very hard to live as an openly gay man. Host Michel Martin learns more from two LGBT activists: Jamaican Maurice Tomlinson and Nigerian Bisi Alimi. Full Article
hal Before Final Sign Off, Michel Martin Challenges Listeners To 'Tell Me More' By www.npr.org Published On :: Fri, 01 Aug 2014 12:46:00 -0400 The host shares some final thoughts before the close of the show. Full Article
hal The Bookshelf: Author Alex Myers Challenges Gender Norms in New Novel By www.nhpr.org Published On :: Fri, 08 Nov 2019 15:17:16 -0500 Novelist Alex Myers came out as transgender in the mid-90s, when society's understanding of what it means to be transgender was less clear than it is today. Full Article
hal Warmer-than-normal November likely, but a more challenging winter is ahead By www.mprnews.org Published On :: Wed, 06 Nov 2024 23:27:00 +0000 It’s warm for now. But a weak La Niña should produce a colder winter than last year. Full Article
hal Lizzo on feminism, self-love and bringing 'hallelujah moments' to stage By minnesota.publicradio.orghttps Published On :: Thu, 23 May 2019 13:25:26 -0500 The flute-playing pop star celebrates self-acceptance on her latest album, Cuz I Love You. "About 10 years ago, I made the decision that I just wanted to be happy with my body," she says. Full Article
hal Human Challenges His Cat to Jump Into a High Cabinet With Increasingly Smaller Openings By laughingsquid.com Published On :: Fri, 08 Nov 2024 18:35:03 +0000 The human belonging to a cat named Ruka, set up a jump challenge for his feline, who loves to sleep in a high cabinet in their apartment. Full Article Blog
hal Darwitz and Wendell-Pohl enshrined as part of Hockey Hall of Fame’s 2024 class By www.mprnews.org Published On :: Tue, 12 Nov 2024 12:23:29 +0000 Natalie Darwitz and Krissy Wendell of Minnesota are now both members of the Hockey Hall of Fame, as part of the 2024 inductees in the player category on Monday night. Full Article
hal Why you’re seeing scary-high chocolate candy prices this Halloween By www.mprnews.org Published On :: Tue, 29 Oct 2024 09:00:00 +0000 Don't be surprised if you see fewer chocolate treats in your trick-or-treating loot. Customers are souring on costly chocolate, resulting from a few disappointing cocoa crop years. Full Article
hal Veterans face challenges starting small businesses but there are plenty of resources to help By www.mprnews.org Published On :: Mon, 11 Nov 2024 19:45:00 +0000 Many veterans who’ve started small businesses tell a similar story: Their military service prepared them mentally for the task, but they were at a disadvantage when it came to the financial part. Full Article
hal Candace Cameron Bure challenges followers to 'vote like Jesus' By www.christianpost.com Published On :: Tue, 05 Nov 2024 11:34:19 -0500 “Full House” alum Candace Cameron Bure has encouraged her followers to “vote like Jesus” on Election Day as the race between former President Donald Trump and Vice President Kamala Harris nears the finish line. Full Article
hal Doctor Gasp Has Halloween Tracks That Might Take Your Breath Away By www.nhpr.org Published On :: Thu, 31 Oct 2019 11:45:46 +0000 It’s a gloomy, rainy Sunday in downtown Portsmouth. I’m hanging out in a dark basement beneath a bookstore waiting to see a creepy Halloween music show for kids. Dozens of children dressed in their Halloween finest crowd the room. There are princesses and superheroes. An elephant finds a seat next to a dinosaur as the show is about to begin. (Editor's note: we highly recommend listening to this story.) Doctor Gasp is dressed in a long black cape with a white skeleton mask covering his face. Jack-o-lanterns cast orange light across a makeshift stage. He gives a lively performance, jumping and dancing while playing his guitar. The kids get up to dance along with him. Monster Mash is a crowd favorite of course. I sat down with Doctor Gasp after the show to find out who he is behind the mask. Dan Blakeslee is actually a folk singer for most of the year. When he first started writing Halloween music, he would play under his own name at his regular shows. “But then it got to be at the point Full Article
hal Workshop 22: Donald Hall By audioboom.com Published On :: Wed, 13 Jul 2016 09:45:00 -0000 Donald Hall is now 87 and no longer writing poetry, a pursuit he calls "a young man's game" which takes "too much testosterone." But Hall, former Poet Laureate of both New Hampshire and the United States, long ago cemented his place in literary history. In this episode of the 10-Minute Writer's Workshop, Virginia and Sara traveled to Hall's home in Wilmot, NH, to speak to him - getting lost along the way, and, ultimately, finding themselves right at home. Learn more about your ad choices. Visit podcastchoices.com/adchoices Full Article
hal Russia may lift moratorium on death penalty after Crocus City Hall attack By english.pravda.ru Published On :: Tue, 26 Mar 2024 15:14:00 +0300 The monstrous terrorist attack at Crocus City Hall in Russia triggered discussions about the need to reinstate death penalty in the country. It is the legal side of the issue that is being discussed, since the moratorium was established by the Constitutional Court. Russian officials believe that the moratorium on the death penalty that was introduced in Russia in 1996 in connection with the entry into the Council of Europe should be suspended. State Duma speaker Vyacheslav Volodin believes that there is no need for any referendum here — it would only be enough for the Constitutional Court to lift it. Lawyers believe executions will return to Russia Experts maintain that according to the Constitutional Court's clarification from 2009, the binding nature of this or that political decision shall remain unchanged. However, the head of the State Duma Committee on Legislation, Pavel Krasheninnikov, said that there are grounds for lifting the moratorium. Full Article Russia
hal State Fire Marshal appointed By www.tdi.texas.gov Published On :: Mon, 14 Aug 2023 00:00:00 CDT The Texas Department of Insurance (TDI) announces new leadership for the State Fire Marshal’s Office (SFMO). Full Article
hal Evolving landscape of LNG trade: Opportunities and challenges for Russia and India By english.pravda.ru Published On :: Tue, 24 Sep 2024 10:47:00 +0300 India's strategic pivot towards liquefied natural gas (LNG) is set to redefine its energy landscape, especially amid the shifting dynamics of global energy trade. Earlier this year, GAIL (India) Ltd, the country's largest government-owned natural gas company, secured a 10-year LNG purchase agreement with Vitol, a global energy trader with extensive operations in Russia. This deal, which begins in 2026, will ensure approximately 1 million metric tons (mt) of LNG annually, including gas sourced from Russia. This agreement is instrumental for India as it strives to elevate natural gas consumption to 15% of its energy mix by 2030. India's LNG imports have demonstrated considerable variability, reflecting its dependence on this critical energy source. Imports surged to 3,516 million standard cubic meters (MMSCM) in May but fell to 2,794 MMSCM in July. Over the first four months of the year, LNG accounted for a substantial 12,269 MMSCM out of a total gas consumption of 24,210 MMSCM, underscoring the country's reliance on imported LNG to meet its growing energy needs. This volatility highlights the strategic importance of agreements, like the one with Vitol and the one between Novatek and Deepak Fertilisers, signed in February 2023, for both spot and long-term supply contract markets in securing energy stability. Russia, for its part, has been adapting its LNG export strategy in response to global pressures and the evolving market landscape. In the first half of 2024, Russian LNG imports to Europe rose by 11% from last year, with Russia supplying 69.95 million mt so far. Despite a general decline in European gas consumption and a shift toward long-term contracts, Russian LNG remained a significant portion of imports, with France alone seeing a 110% increase. This demonstrates the resilience of Russian LNG in maintaining its foothold in European markets. Additionally, Russia's LNG exports to China have also seen growth, with 1.648 million mt shipped in the first quarter of 2024-a 2% increase from the previous year. Full Article Opinion
hal Fire Marshal Discussion Series By www.tdi.texas.gov Published On :: Wed, 18 Dec 2024 14:30:00 GMT Fire Marshal Discussion Series Full Article
hal Almost half of UK SMBs have faced a significant business setback due to misinformation or fake reviews By www.retailtechnologyreview.com Published On :: Small and medium-sized businesses (SMBs) in the UK are facing significant challenges in today’s digital landscape, with misinformation, fake reviews and inadequate search and engagement tools putting them at a serious disadvantage compared to larger competitors. Full Article Retail Supply Chain Surveillance and Security Critical Issues
hal No tricks: Half-term Halloween treats retailers to a +17.7% boost to UK store footfall By www.retailtechnologyreview.com Published On :: With Halloween coinciding with school half-term and the religious festival of Diwali this year, UK shoppers embraced spooky season, delivering a boost to in-store shopper traffic, the latest data from Sensormaic Solutions, the leading retail traffic consulting and analytics group from Johnson Controls, shows. Full Article Retail Supply Chain Critical Issues
hal Half-term Halloween delivers devilish boost to digital sales, rising +32.2% year-on-year By www.retailtechnologyreview.com Published On :: Online retailers saw a significant increase in online Halloween sales, bolstered by the event (31 Oct) falling during school half-term as well as coinciding with Diwali, according to data from Wunderkind, the AI-driven performance marketing solution. Full Article Internet Retailing Retail Supply Chain Critical Issues
hal NMFTA influences next generation of cybersecurity professionals at CyberTruck Challenge By www.retailtechnologyreview.com Published On :: Sat, 13 Nov 4460 17:20:54 +0000 The National Motor Freight Traffic Association, Inc. (NMFTA) served as the lead sponsor for the CyberTruck Challenge. This year marked the third year that NMFTA had served in this sponsorship role. Full Article Surveillance and Security Exhibitions and Events Cyber Security
hal Blog challenges By www.talkorigins.org Published On :: Recently I've been on a couple of blogs, challenging creationists to classify some of the more problematical (for them) specimens from the hominid fossil record. Let's see if I get much of a response... Full Article
hal 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
hal 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
hal Only Half of Young Cancer Patients Report a Discussion on Fertility Preservation By www.newswise.com Published On :: Tue, 12 Nov 2024 15:55:29 EST Only half of people with early-onset cancers reported discussing fertility preservation options prior to their oncology treatments, according to results of a cross-sectional study published Nov. 12 in JAMA Network Open. Full Article
hal Only Half of Young Cancer Patients Report a Discussion on Fertility Preservation By www.newswise.com Published On :: Tue, 12 Nov 2024 15:55:29 EST Only half of people with early-onset cancers reported discussing fertility preservation options prior to their oncology treatments, according to results of a cross-sectional study published Nov. 12 in JAMA Network Open. Full Article
hal African Elephants Face Severe Decline Over Past Half-Century By www.newswise.com Published On :: Tue, 12 Nov 2024 16:00:24 EST A groundbreaking study released today reveals the alarming state of African elephant populations over the last 50 years. Both forest and savanna elephant species have experienced widespread declines due to overexploitation and habitat loss, mirroring the global trend affecting large-bodied animals. Full Article
hal Yoon Pledges Efforts to Overcome Polarization Marking Halfway Point of Presidency By world.kbs.co.kr Published On :: Mon, 11 Nov 2024 14:38:54 +0900 [Politics] : President Yoon Suk Yeol pledged efforts to overcome polarization in South Korean society, as he passes the halfway point of his five-year presidency. According to presidential spokesperson Jeong Hye-jeon on Monday, Yoon, during a meeting with his aides, called for forward-looking efforts to resolve ...[more...] Full Article Politics
hal 20 Group Costume Ideas for Halloween By lifestyle.howstuffworks.com Published On :: Mon, 07 Oct 2024 11:58:18 -0400 Halloween is around the corner, and it’s time to brainstorm the best group costume ideas for you and your friends. Whether you’re going to a Halloween party, trick-or-treating or entering a costume contest, the key to success is creativity, coordination and a dash of humor. Full Article
hal 30 Halloween Costumes Ideas That Are DIY-Friendly By lifestyle.howstuffworks.com Published On :: Mon, 21 Oct 2024 10:20:02 -0400 We've all been there: Spooky season has arrived, and you don't have any costume ideas for Halloween. Whether you're a casual fan of the holiday who is looking for a good Halloween costume, or a long time devotee of All Hallow's Eve who wants to top last year's effort, we've got you covered with some great Halloween costume ideas. Full Article
hal Is Virgo and Capricorn Compatibility Solid? Discover the Strengths and Challenges By entertainment.howstuffworks.com Published On :: Sun, 10 Nov 2024 05:15:02 -0500 s Virgo and Capricorn compatibility strong? Discover how these earth signs connect in love, friendship, and marriage with shared values, loyalty, and mutual support. Full Article
hal Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds By journals.iucr.org Published On :: This study presents the first theoretical predictions of the phase transitions, elastic properties, and thermal behavior of AuMTe2 (M = Ga, In) chalcopyrite compounds. Using density functional theory and the quasi-harmonic Debye model, key mechanical and thermodynamic properties are analyzed, offering insights valuable for future experimental validation. Full Article text
hal Specific radiation damage to halogenated inhibitors and ligands in protein–ligand crystal structures By journals.iucr.org Published On :: This article reports an investigation into the effects of specific radiation damage to halogenated ligands in crystal structures of protein-inhibitor complexes. Full Article text
hal 2-{1-[(6R,S)-3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamide By journals.iucr.org Published On :: 2023-11-30 The reaction between a racemic mixture of (R,S)-fixolide and 4-methylthiosemicarbazide in ethanol with a 1:1 stoichiometric ratio and catalysed with HCl, yielded the title compound, C20H31N3S [common name: (R,S)-fixolide 4-methylthiosemicarbazone]. There is one crystallographically independent molecule in the asymmetric unit, which is disordered over the aliphatic ring [site-occupancy ratio = 0.667 (13):0.333 (13)]. The disorder includes the chiral C atom, the neighbouring methylene group and the methyl H atoms of the methyl group bonded to the chiral C atom. The maximum deviations from the mean plane through the disordered aliphatic ring amount to 0.328 (6) and −0.334 (6) Å [r.m.s.d. = 0.2061 Å], and −0.3677 (12) and 0.3380 (12) Å [r.m.s.d. = 0.2198 Å] for the two different sites. Both fragments show a half-chair conformation. Additionally, the N—N—C(=S)—N entity is approximately planar, with the maximum deviation from the mean plane through the selected atoms being 0.0135 (18) Å [r.m.s.d. = 0.0100 Å]. The molecule is not planar due to the dihedral angle between the thiosemicarbazone entity and the aromatic ring, which amounts to 51.8 (1)°, and due to the sp3-hybridized carbon atoms of the fixolide fragment. In the crystal, the molecules are connected by H⋯S interactions with graph-set motif C(4), forming a mono-periodic hydrogen-bonded ribbon along [100]. The Hirshfeld surface analysis suggests that the major contributions for the crystal cohesion are [(R,S)-isomers considered separately] H⋯H (75.7%), H⋯S/S⋯H (11.6%), H⋯C/C⋯H (8.3% and H⋯N/N⋯H (4.4% for both of them). Full Article text
hal Tetraaqua(ethane-1,2-diamine-κ2N,N')nickel(II) naphthalene-1,5-disulfonate dihydrate By journals.iucr.org Published On :: 2023-12-14 The reaction of ethane-1,2-diamine (en, C2H8N2), the sodium salt of naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2), and nickel sulfate in an aqueous solution resulted in the formation of the title salt, [Ni(C2H8N2)(H2O)4](C10H6O6S2)·2H2O or [Ni(en)(H2O)4](NDS)·2H2O. In the asymmetric unit, one half of an [Ni(en)(H2O)4]2+ cation and one half of an NDS2− anion, and one water molecule of crystallization are present. The Ni2+ cation in the complex is positioned on a twofold rotation axis and exhibits a slight tetragonal distortion of the cis-NiO4N2 octahedron, with an Ni—N bond length of 2.0782 (16) Å, and Ni—O bond lengths of 2.1170 (13) Å and 2.0648 (14) Å. The anion is completed by inversion symmetry. In the extended structure, the cations, anions, and non-coordinating water molecules are connected by intermolecular N—H⋯O and O—H⋯O hydrogen bonding, as well as C—H⋯π interactions, forming a three-dimensional network. Full Article text
hal Bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate By journals.iucr.org Published On :: 2024-06-18 The interaction between 8-hydroxyquinoline (8HQ, C9H7NO) and naphthalene-1,5-disulfonic acid (H2NDS, C10H8O6S2) in aqueous media results in the formation of the salt hydrate bis(8-hydroxyquinolinium) naphthalene-1,5-disulfonate tetrahydrate, 2C9H8NO+·C10H6O6S22−·4H2O. The asymmetric unit comprises one protonated 8HQ+ cation, half of an NDS2– dianion symmetrically disposed around a center of inversion, and two water molecules. Within the crystal structure, these components are organized into chains along the [010] and [10overline{1}] directions through O—H⋯O and N—H⋯O hydrogen-bonding interactions, forming a di-periodic network parallel to (101). Additional stabilizing interactions such as C—H⋯O, C—H⋯π, and π–π interactions extend this arrangement into a tri-periodic network structure Full Article text
hal (1R,2S,4aR,6S,8R,8aS)-1-(3-Hydroxypropanoyl)-1,3,6,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid By journals.iucr.org Published On :: 2024-09-17 The molecular structure of C18H28O4, (+)-diplodiatoxin, is described, whereby the absolute configuration of the structure of diplodiatoxin has been confirmed by single-crystal X-ray diffraction. Diplodiatoxin crystallizes in the chiral P43212 space group with one molecule in the asymmetric unit. Full Article text
hal A brief review on computer simulations of chalcopyrite surfaces: structure and reactivity By journals.iucr.org Published On :: 2024-08-08 Chalcopyrite, the world's primary copper ore mineral, is abundant in Latin America. Copper extraction offers significant economic and social benefits due to its strategic importance across various industries. However, the hydrometallurgical route, considered more environmentally friendly for processing low-grade chalcopyrite ores, remains challenging, as does its concentration by froth flotation. This limited understanding stems from the poorly understood structure and reactivity of chalcopyrite surfaces. This study reviews recent contributions using density functional theory (DFT) calculations with periodic boundary conditions and slab models to elucidate chalcopyrite surface properties. Our analysis reveals that reconstructed surfaces preferentially expose S atoms at the topmost layer. Furthermore, some studies report the formation of disulfide groups (S22−) on pristine sulfur-terminated surfaces, accompanied by the reduction of Fe3+ to Fe2+, likely due to surface oxidation. Additionally, Fe sites are consistently identified as favourable adsorption locations for both oxygen (O2) and water (H2O) molecules. Finally, the potential of computer modelling for investigating collector–chalcopyrite surface interactions in the context of selective froth flotation is discussed, highlighting the need for further research in this area. Full Article text
hal The influence of the axial group on the crystal structures of boron subphthalocyanines By journals.iucr.org Published On :: 2024-09-04 The crystal structures of 16 boron subphthalocyanines (BsubPcs) with structurally diverse axial groups were analyzed and compared to elucidate the impact of the axial group on the intermolecular π–π interactions, axial-group interactions, axial bond length and BsubPc bowl depth. π–π interactions between the isoindole units of adjacent BsubPc molecules most often involve concave–concave packing, whereas axial-group interactions with adjacent BsubPc molecules tend to favour the convex side of the BsubPc bowl. Furthermore, axial groups that contain O and/or F atoms tend to have significant hydrogen-bonding interactions, while axial groups containing arene site(s) can participate in π–π interactions with the BsubPc bowl, both of which can strongly influence the crystal packing. Bulky axial groups did tend to disrupt the π–π interactions and/or axial-group interactions, preventing some of the close packing that is seen in BsubPcs with less bulky axial groups. The atomic radius of the heteroatom bonded to boron directly influences the axial bond length, whereas the axial group has minimal impact on the BsubPc bowl depth. Finally, the crystal growth method did not generally appear to have a significant impact on the solid-state arrangement, with the exception of water occasionally being incorporated into crystal structures when hygroscopic solvents were used. These insights can help with the design and fine-tuning of the solid-state structures of BsubPcs as they continue to be developed as functional materials in organic electronics. Full Article text
hal The challenges of growing great crystals – or at least good enough ones! By journals.iucr.org Published On :: 2024-08-27 Full Article text
hal High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms By journals.iucr.org Published On :: 2024-06-05 Fragment-based drug design using X-ray crystallography is a powerful technique to enable the development of new lead compounds, or probe molecules, against biological targets. This study addresses the need to determine fragment binding orientations for low-occupancy fragments with incomplete electron density, an essential step before further development of the molecule. Halogen atoms play multiple roles in drug discovery due to their unique combination of electronegativity, steric effects and hydrophobic properties. Fragments incorporating halogen atoms serve as promising starting points in hit-to-lead development as they often establish halogen bonds with target proteins, potentially enhancing binding affinity and selectivity, as well as counteracting drug resistance. Here, the aim was to unambiguously identify the binding orientations of fragment hits for SARS-CoV-2 nonstructural protein 1 (nsp1) which contain a combination of sulfur and/or chlorine, bromine and iodine substituents. The binding orientations of carefully selected nsp1 analogue hits were focused on by employing their anomalous scattering combined with Pan-Dataset Density Analysis (PanDDA). Anomalous difference Fourier maps derived from the diffraction data collected at both standard and long-wavelength X-rays were compared. The discrepancies observed in the maps of iodine-containing fragments collected at different energies were attributed to site-specific radiation-damage stemming from the strong X-ray absorption of I atoms, which is likely to cause cleavage of the C—I bond. A reliable and effective data-collection strategy to unambiguously determine the binding orientations of low-occupancy fragments containing sulfur and/or halogen atoms while mitigating radiation damage is presented. Full Article text
hal Synthesis, crystal structure and Hirshfeld analysis of trans-bis(2-{1-[(6R,S)-3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl]ethylidene}-N-methylhydrazinecarbothioamidato-κ2N2,S)palladium(II) ethanol mon By journals.iucr.org Published On :: 2023-11-16 The reaction between the (R,S)-fixolide 4-methylthiosemicarbazone and PdII chloride yielded the title compound, [Pd(C20H30N3S)2]·C2H6O {common name: trans-bis[(R,S)-fixolide 4-methylthiosemicarbazonato-κ2N2S]palladium(II) ethanol monosolvate}. The asymmetric unit of the title compound consists of one bis-thiosemicarbazonato PdII complex and one ethanol solvent molecule. The thiosemicarbazononato ligands act as metal chelators with a trans configuration in a distorted square-planar geometry. A C—H⋯S intramolecular interaction, with graph-set motif S(6), is observed and the coordination sphere resembles a hydrogen-bonded macrocyclic environment. Additionally, one C—H⋯Pd anagostic interaction can be suggested. Each ligand is disordered over the aliphatic ring, which adopts a half-chair conformation, and two methyl groups [s.o.f. = 0.624 (2):0.376 (2)]. The disorder includes the chiral carbon atoms and, remarkably, one ligand has the (R)-isomer with the highest s.o.f. value atoms, while the other one shows the opposite, the atoms with the highest s.o.f. value are associated with the (S)-isomer. The N—N—C(=S)—N fragments of the ligands are approximately planar, with the maximum deviations from the mean plane through the selected atoms being 0.0567 (1) and −0.0307 (8) Å (r.m.s.d. = 0.0403 and 0.0269 Å) and the dihedral angle with the respective aromatic rings amount to 46.68 (5) and 50.66 (4)°. In the crystal, the complexes are linked via pairs of N—H⋯S interactions, with graph-set motif R22(8), into centrosymmetric dimers. The dimers are further connected by centrosymmetric pairs of ethanol molecules, building mono-periodic hydrogen-bonded ribbons along [011]. The Hirshfeld surface analysis indicates that the major contributions for the crystal cohesion are [atoms with highest/lowest s.o.f.s considered separately]: H⋯H (81.6/82.0%), H⋯C/C⋯H (6.5/6.4%), H⋯N/N⋯H (5.2/5.0%) and H⋯S/S⋯H (5.0/4.9%). Full Article text
hal Synthesis, crystal structure and Hirshfeld surface analysis of a cadmium complex of naphthalene-1,5-disulfonate and o-phenylenediamine By journals.iucr.org Published On :: 2023-11-30 A novel o-phenylenediamine (opda)-based cadmium complex, bis(benzene-1,2-diamine-κ2N,N')bis(benzene-1,2-diamine-κN)cadmium(II) naphthalene-1,5-disulfonate, [Cd(C6H8N2)4](C10H6O6S2), was synthesized. The complex salt crystallizes in the monoclinic space group C2/c. The Cd atom occupies a special position and coordinates six nitrogen atoms from four o-phenylenediamine molecules, two as chelating ligands and two as monodentate ligands. The amino H atoms of opda interact with two O atoms of the naphthalene-1,5-disulfonate anions. The anions act as bridges between [Cd(opda)4]2+ cations, forming a two-dimensional network in the [010] and [001] directions. The Hirshfeld surface analysis shows that the primary factors contributing to the supramolecular interactions are short contacts, particularly van der Waals forces of the type H⋯H, O⋯H and C⋯H. Full Article text
hal Crystal structures of sixteen phosphane chalcogenide complexes of gold(I) chloride, bromide and iodide By journals.iucr.org Published On :: 2024-01-01 The structures of 16 phosphane chalcogenide complexes of gold(I) halides, with the general formula R13-nR2nPEAuX (R1 = t-butyl; R2 = isopropyl; n = 0 to 3; E = S or Se; X = Cl, Br or I), are presented. The eight possible chlorido derivatives are: 1a, n = 3, E = S; 2a, n = 2, E = S; 3a, n = 1, E = S; 4a, n = 0, E = S; 5a, n = 3, E = Se; 6a, n = 2, E = Se; 7a, n = 1, E = Se; and 8a, n = 0, E = Se, and the corresponding bromido derivatives are 1b–8b in the same order. However, 2a and 2b were badly disordered and 8a was not obtained. The iodido derivatives are 2c, 6c and 7c (numbered as for the series a and b). All structures are solvent-free and all have Z' = 1 except for 6b and 6c (Z' = 2). All molecules show the expected linear geometry at gold and approximately tetrahedral angles P—E—Au. The presence of bulky ligands forces some short intramolecular contacts, in particular H⋯Au and H⋯E. The Au—E bond lengths have a slight but consistent tendency to be longer when trans to a softer X ligand, and vice versa. The five compounds 1a, 5a, 6a, 1b and 5b form an isotypic set, despite the different alkyl groups in 6a. Compounds 3a/3b, 4b/8b and 6b/6c form isotypic pairs. The crystal packing can be analysed in terms of various types of secondary interactions, of which the most frequent are `weak' hydrogen bonds from methine hydrogen atoms to the halogenido ligands. For the structure type 1a, H⋯X and H⋯E contacts combine to form a layer structure. For 3a/3b, the packing is almost featureless, but can be described in terms of a double-layer structure involving borderline H⋯Cl/Br and H⋯S contacts. In 4a and 4b/8b, which lack methine groups, Cmethyl—H⋯X contacts combine to form layer structures. In 7a/7b, short C—H⋯X interactions form chains of molecules that are further linked by association of short Au⋯Se contacts to form a layer structure. The packing of compound 6b/6c can conveniently be analysed for each independent molecule separately, because they occupy different regions of the cell. Molecule 1 forms chains in which the molecules are linked by a Cmethine⋯Au contact. The molecules 2 associate via a short Se⋯Se contact and a short H⋯X contact to form a layer structure. The packing of compound 2c can be described in terms of two short Cmethine—H⋯I contacts, which combine to form a corrugated ribbon structure. Compound 7c is the only compound in this paper to feature Au⋯Au contacts, which lead to twofold-symmetric dimers. Apart from this, the packing is almost featureless, consisting of layers with only translation symmetry except for two very borderline Au⋯H contacts. Full Article text
hal Crystal structure, Hirshfeld surface analysis and energy frameworks of 1-[(E)-2-(2-fluorophenyl)diazan-1-ylidene]naphthalen-2(1H)-one By journals.iucr.org Published On :: 2024-01-12 The title compound, C16H11N2OF, is a member of the azo dye family. The dihedral angle subtended by the benzene ring and the naphthalene ring system measures 18.75 (7)°, indicating that the compound is not perfectly planar. An intramolecular N—H⋯O hydrogen bond occurs between the imino and carbonyl groups. In the crystal, the molecules are linked into inversion dimers by C—H⋯O interactions. Aromatic π–π stacking between the naphthalene ring systems lead to the formation of chains along [001]. A Hirshfeld surface analysis was undertaken to investigate and quantify the intermolecular interactions. In addition, energy frameworks were used to examine the cooperative effect of these intermolecular interactions across the crystal, showing dispersion energy to be the most influential factor in the crystal organization of the compound. Full Article text
hal Synthesis, crystal structure and Hirshfeld surface analysis of 2-({5-[(naphthalen-1-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-nitrophenyl)ethanone By journals.iucr.org Published On :: 2024-01-26 The title compound, C27H20N4O3S, crystallizes in the monoclinic system, space group P21/n, with Z = 4. The global shape of the molecule is determined by the orientation of the substituents on the central 4H-1,2,4-triazole ring. The nitrophenyl ring, phenyl ring, and naphthalene ring system are oriented at dihedral angles of 82.95 (17), 77.14 (18) and 89.46 (15)°, respectively, with respect to the triazole ring. The crystal packing features chain formation in the b-axis direction by S⋯O interactions. A Hirshfeld surface analysis indicates that the highest contributions to surface contacts arise from contacts in which H atoms are involved. Full Article text