alli Firefighters rescue Duchess the horse stuck in mud after falling into ditch By Published On :: Sat, 09 May 2020 18:56:04 +0100 A team of firefighters worked tirelessly for three hours to rescue a horse named Duchess who had fallen into a ditch in Great Horkesley, near Colchester on the Friday of bank holiday. Full Article
alli Indusind Media & Communications ... vs Allied Infotainment ... on 13 January, 2020 By indiankanoon.org Published On :: Mon, 13 Jan 2020 00:00:00 +0530 2. In the reply filed on behalf of the respondent in January 2014, two main defenses were raised against the claim. Firstly, the respondent pleaded that the channels of the respondent were not placed regularly and due to such irregularity, the respondent suffered loss of revenue and loss in viewership. Secondly, it on claimed that payment had been made regularly as per the agreed terms. In other words, the second defense was that all the lawful outstanding dues have been paid by the respondent and, therefore, the demand is on account of errors in accounts etc. 3. Through a rejoinder filed in February 2014, the petitioner denied the defense of the respondent and some other allegations and pointed out that at no point of time any grievance or notice was communicated to the petitioner about the alleged irregularity in placement. Through the rejoinder an updated statement of accounts in respect of both the channels was brought on record as annexure to show payment made after the filing of the petitioner and also updated claim of interest. On the basis of statement of accounts the rejoinder disclosed that the claimed amount stood reduced and the respondent was liable till 17.01.2014 only for Rs.2,34,11,352/-. Full Article
alli Bhaskar Mallick & Ors vs State Of West Bengal on 28 April, 2020 By indiankanoon.org Published On :: Tue, 28 Apr 2020 00:00:00 +0530 Vs. State of West Bengal Mr. Kallol Basu Mr. Suman Banerjee ... For the petitioners Mr. Kishore Dutta , Ld. A.G. ... for the State The challenge in this writ petition is with regard to two notifications dated February 26, 2020 and March 4, 2020 by which the existing reservation in favour of the doctors has been replaced by 10 per cent weightage given to doctors serving in rural areas in all places which are locally remote. In the earlier matter bearing writ petition no. W.P.5365(W) of 2020 which also dealt with the same notifications an order has been passed directing that the provisional list and the final list may be published as per weightage proposed in the impugned notifications in the writ petition. Needless to mention the admissions given shall be subject to the final result of the writ petition. In my view that order shall also govern the present writ petition. Full Article
alli The BMW Concept i4 is a Tesla rivalling electric car with a 373-mile range By www.dailymail.co.uk Published On :: Tue, 03 Mar 2020 09:47:03 GMT German car giant BMW has launched a new electric executive car that features a soundtrack by Academy Award winning movie composer Hans Zimmer. Full Article
alli Fuel prices are falling quickest in the West Midlands and is cheapest in Northern Ireland By www.dailymail.co.uk Published On :: Fri, 10 Apr 2020 08:17:13 GMT Data released by Forecourt Trader and the AA shows that a litre of unleaded on average is most expensive in London costing 113.6p while in Northern Ireland it is just 105.7p - an 8p difference. Full Article
alli Jessica Ennis-Hill shows sporting talents extend beyond heptathlon as Olympic gold medallist turns hand to basketball By Published On :: Thu, 22 Oct 2015 23:04:39 +0100 Olympic champion Jessica Ennis-Hill showed on Thursday that she has one or two extra bows to her sporting string other than the seven disciplines she competes in during the heptathlon. Full Article
alli Rio Olympic medallists Jessica Ennis-Hill and Justin Rose land in London By Published On :: Tue, 16 Aug 2016 16:17:46 +0100 Sheffield athlete Jessica Ennis-Hill was pictured at London Heathrow Airport today, having achieved a heptathlon silver medal two years after the birth of her son Reggie. Full Article
alli Firefighters rescue Duchess the horse stuck in mud after falling into ditch By www.dailymail.co.uk Published On :: Sat, 09 May 2020 17:56:04 GMT A team of firefighters worked tirelessly for three hours to rescue a horse named Duchess who had fallen into a ditch in Great Horkesley, near Colchester on the Friday of bank holiday. Full Article
alli Michelle Heaton poses moments before falling backwards into her paddling pool By www.dailymail.co.uk Published On :: Sat, 09 May 2020 15:59:06 GMT The 40-year-old singer's impromptu photoshoot ended in disaster when she fell backwards into the pool, ruining her freshly applied make-up. Full Article
alli STEPHEN GLOVER: What an appalling betrayal! BBC bosses should cut their own salaries By www.dailymail.co.uk Published On :: Tue, 11 Jun 2019 08:45:30 GMT STEPHEN GLOVER: No one should doubt that the BBC has decided to deprive nearly four million pensioner households of a free TV licence only after much agonising. Full Article
alli Government stalling sec. school reforms By indiatogether.org Published On :: Thu, 24 Aug 2006 00:00:00 +0000 The central government's own figures indicate that many as two-thirds of those eligible for secondary education remain outside the school system today. A Central Advisory Board of Education (CABE) committee estimates that 88,562 additional classrooms will be required in 2007-08 and over 1.3 lakh additional teachers. Deepa A reports. Full Article
alli Naturally allied By indiatogether.org Published On :: Sun, 05 Mar 2006 00:00:00 +0000 Although relations between the United States and India have largely been cold or chilly since our independence, briefly in the early 1960s, there was a phase when Washington sensed the possibility of an entente. Ramachandra Guha recalls love and hate between the two nations before the age of George Bush. Full Article
alli Economic activities in Hubballi to resume tomorrow By timesofindia.indiatimes.com Published On :: Sun, 10 May 2020 04:39:00 IST Full Article
alli Poovalliyum Kunjadum Actor Basil George Dies In A Road Accident By www.filmibeat.com Published On :: Mon, 04 May 2020 11:09:07 +0530 A young Malayalam actor, Basil George, who played the lead role in Poovalliyum Kunjadum, died in a road accident near Muvattupuzha. As per the reports, he was among the three killed, and five people were grievously injured. Basil was born to Full Article
alli Mexican health ministry tallies nearly 2,000 new coronavirus cases By feeds.reuters.com Published On :: Sun, 10 May 2020 08:35:05 +0530 Mexico's health ministry confirmed 1,938 new cases of coronavirus infection on Saturday, along with 193 additional deaths, as government models projected that infections could peak this weekend. Full Article worldNews
alli Mexican health ministry tallies nearly 2,000 new coronavirus cases By feeds.reuters.com Published On :: Sun, 10 May 2020 06:46:40 +0530 Mexico's health ministry confirmed 1,938 new cases of coronavirus infection on Saturday, along with 193 additional deaths, as government models projected that infections could peak this weekend. Full Article health
alli On railway telegraphs, and the application of electricity to the signalling and working of trains / by William Henry Preece, Assoc. Inst. C.E., with an abstract of the discussion upon the paper ; edited by Charles Manby, F.R.S., M. Inst. C.E., honorary s By library.mit.edu Published On :: Sun, 2 Mar 2014 06:33:00 EST Archives, Room Use Only - TF627.P74 1863 Full Article
alli How to signal by many methods / by J. Gibson, late signalling instructor, R.A.M.C.(T.) .. By library.mit.edu Published On :: Sun, 2 Mar 2014 06:33:00 EST Archives, Room Use Only - HE9723.G53 1915 Full Article
alli Signalling: Morse, semaphore station work, despatch riding, telephone cables, map reading / written by an officer of the Regular Army and edited by Captain E.J. Solano By library.mit.edu Published On :: Sun, 13 Jul 2014 06:17:13 EDT Archives, Room Use Only - UG580.S65 1916 Full Article
alli Training manual - signalling: (provisional) 1915 / General Staff, War Office By library.mit.edu Published On :: Sun, 3 Aug 2014 07:01:42 EDT Archives, Room Use Only - UG575.G7 G74 1915 Full Article
alli Brown's signalling: how to learn the commercial code and all other forms of signalling as required at B.O.T. examinations, to which is appended the British Signal Manual, comprising a complete signal book for small vessels. By library.mit.edu Published On :: Sun, 17 Aug 2014 07:36:28 EDT Archives, Room Use Only - VK381.B76 1917 Full Article
alli Telephone directories / by R.B. Green and D.J. Halliday By library.mit.edu Published On :: Sun, 31 Aug 2014 08:18:07 EDT Archives, Room Use Only - TK6169.G74 1939 Full Article
alli Video calling facility provided to COVID-19 patients at Ahmedabad hospital By www.newkerala.com Published On :: Tue, 05 May 2020 11:34:01 +0530 Full Article
alli Watch: Sonnalli twins and dances with her mom By timesofindia.indiatimes.com Published On :: Sat, 09 May 2020 21:39:50 IST Actress Sonnalli Seygall, who rose to fame with Luv Ranjan’s hit franchise ‘Pyaar Ka Punchnama’, was recently seen in ‘Jai Mummy Di’ with Sunny Singh. The film released earlier this year and just ahead of Mother’s Day, Sonnalli and her Mummy shot a cover of the super hit song, ‘Mummy Nu Pasand’. Full Article
alli Relaxations for Hubballi from Monday By www.thehindu.com Published On :: Sat, 09 May 2020 21:33:41 +0530 Barring the containment zones in Hubballi, economic activities are set to begin here from Monday, Minister for Large and Medium Industries and distric Full Article Karnataka
alli Jallianwala Bagh to remain closed till June 15 By www.newkerala.com Published On :: Sat, 11 Apr 2020 07:52:01 +0530 Full Article
alli The competition between dehydrogenation and dehydration reactions for primary and secondary alcohols over gallia: unravelling the effects of molecular and electronic structure via a two-pronged theoretical/experimental approach By feeds.rsc.org Published On :: Catal. Sci. Technol., 2020, Advance ArticleDOI: 10.1039/C9CY02603G, PaperLorella Izzo, Tommaso Tabanelli, Fabrizio Cavani, Paola Blair Vàsquez, Carlo Lucarelli, Massimo MellaThe relative dehydrogenation/dehydration reactivity imparted by nanostructured gallium(III) oxide on alcohols was investigated via electronic structure calculations, reactivity tests and DRIFT-IR spectroscopy.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
alli Nanocrystalline materials: recent advances in crystallographic characterization techniques By journals.iucr.org Published On :: This feature article reviews the control and understanding of nanoparticle shape from their crystallography and growth. Particular emphasis is placed on systems relevant for plasmonics and catalysis. Full Article text
alli Visualization Bench for the screening of crystallization assays and the automation of in situ experiments By journals.iucr.org Published On :: Full Article text
alli Exploring the complex map of insulin polymorphism: a novel crystalline form in the presence of m-cresol By journals.iucr.org Published On :: A novel monoclinic phase of human insulin co-crystallized with m-cresol was structurally characterized by means of powder and single-crystal X-ray diffraction. Full Article text
alli Crystal structure of the Al8Cr5-type intermetallic Al7.85Cr5.16 By scripts.iucr.org Published On :: 2020-04-09 An aluminium-deficient Al8Cr5-type intermetallic with formula Al7.85Cr5.16 (octaaluminium pentachromium) was uncovered when high-pressure sintering of a mixture with composition Al11Cr4 was carried out. Structure analysis reveals that there are three co-occupied positions with refined occupancy factors for Al atoms being 0.958, 0.772 and 1/2. The present phase is confirmed to be isotypic with the previously reported rhombohedral Al8Cr5 ordered phase [Bradley & Lu (1937). Z. Kristallogr. 96, 20–37] and structurally closely related to the disordered phases of rhombohedral Al16Cr9.5 and cubic Al8Cr5. Full Article text
alli Bis(4-acetoxy-N,N-dimethyltryptammonium) fumarate: a new crystalline form of psilacetin, an alternative to psilocybin as a psilocin prodrug By scripts.iucr.org Published On :: 2019-05-31 The title compound (systematic name: bis{2-[4-(acetyloxy)-1H-indol-3-yl]ethan-1-aminium} but-2-enedioate), 2C14H19N2O2+·C4H2O42−, has a single protonated psilacetin cation and one half of a fumarate dianion in the asymmetric unit. There are N—H⋯O hydrogen bonds between the ammonium H atoms and the fumarate O atoms, as well as N—H⋯O hydrogen bonds between the indole H atoms and the fumarate O atoms. The hydrogen bonds hold the ions together in infinite one-dimensional chains along [111]. Full Article text
alli One-dimensional ladder gallium coordination polymer By scripts.iucr.org Published On :: 2019-10-03 A one-dimensional ladder-type coordination polymer, poly[[(μ2-hydroxido)(μ2-1H-pyrazole-3,5-dicarboxylato)gallium(III)] monohydrate], [Ga(C5H2N2O4)(OH)(H2O)]n or [Ga(HPDC)(OH)(H2O)]n, I, isotypic with a V3+ coordination polymer previously reported by Chen et al. [J. Coord. Chem. (2008). 61, 3556–3567] was prepared from Ga3+ and pyrazole-3,5-dicarboxylic acid monohydrate (H3PDC·H2O). Compound I was isolated using three distinct experimental methods: hydrothermal (HT), microwave-assisted (MWAS) and one-pot (OP) and the crystallite size should be fine-tuned according to the method employed. The coordination polymeric structure is based on a dimeric Ga3+ moiety comprising two μ2-bridging hydroxide groups, which are interconnected by HPDC2− anionic organic linkers. The close packing of individual polymers is strongly directed by the supramolecular interactions, namely several O—H⋯O and N—H⋯O hydrogen-bonding interactions. Full Article text
alli Synthesis, crystal structure and Hirshfeld analysis of a crystalline compound comprising a 1/1 mixture of 1-[(1R,4S)- and 1-[(1S,4R)-1,7,7-trimethyl-2-oxobicyclo[2.2.1]heptan-3-ylidene]hydrazinecarbothioamide By scripts.iucr.org Published On :: 2020-01-01 The equimolar reaction between a racemic mixture of (R)- and (S)-camphorquinone with thiosemicarbazide yielded the title compound, C11H17N3OS [common name: (R)- and (S)-camphor thiosemicarbazone], which maintains the chirality of the methylated chiral carbon atoms and crystallizes in the centrosymmetric space group C2/c. There are two molecules in general positions in the asymmetric unit, one of them being the (1R)-camphor thiosemicarbazone isomer and the second the (1S)- isomer. In the crystal, the molecular units are linked by C—H⋯S, N—H⋯O and N—H⋯S interactions, building a tape-like structure parallel to the (overline{1}01) plane, generating R21(7) and R22(8) graph-set motifs for the H⋯S interactions. The Hirshfeld surface analysis indicates that the major contributions for crystal cohesion are from H⋯H (55.00%), H⋯S (22.00%), H⋯N (8.90%) and H⋯O (8.40%) interactions. Full Article text
alli Crystal structure of poly[(μ3-4-amino-1,2,5-oxadiazole-3-hydroxamato)thallium(I)] By scripts.iucr.org Published On :: 2020-02-11 The title compound represents the thallium(I) salt of a substituted 1,2,5-oxadiazole, [Tl(C3H3N4O3)]n, with amino- and hydroxamate groups in the 4- and 3- positions of the oxadiazole ring, respectively. In the crystal, the deprotonated hydroxamate group represents an intermediate between the keto/enol tautomers and forms a five-membered chelate ring with the thallium(I) cation. The coordination sphere of the cation is augmented to a distorted disphenoid by two monodentately binding O atoms from two adjacent anions, leading to the formation of zigzag chains extending parallel to the b axis. The cohesion within the chains is supported by π–π stacking [centroid–centroid distance = 3.746 (3) Å] and intermolecular N—H⋯N hydrogen bonds. Full Article text
alli Bis(4-hydroxy-N-isopropyl-N-methyltryptammonium) fumarate: a new crystalline form of miprocin By scripts.iucr.org Published On :: 2020-03-10 The title compound, bis(4-hydroxy-N-isopropyl-N-methyltryptammonium) (4-HO-MiPT) fumarate (systematic name: bis{[2-(4-hydroxy-1H-indol-3-yl)ethyl](methyl)propan-2-ylazanium} but-2-enedioate), 2C14H21N2O+·C4H2O42−, has a singly protonated tryptammonium cation and one half of a fumarate dianion in the asymmetric unit. The tryptammonium and fumarate ions are held together in one-dimensional chains by N—H⋯O and O—H⋯O hydrogen bonds. These chains are a combination of R42(20) rings, and C22(15) and C44(30) parallel chains along (110). They are further consolidated by N—H⋯π interactions. There are two two-component types of disorder impacting the tryptammonium fragment with a 0.753 (7):0.247 (7) occupancy ratio and one of the fumarate oxygen atoms with a 0.73 (8):0.27 (8) ratio. Full Article text
alli Crystal structures of {1,1,1-tris[(salicylaldimino)methyl]ethane}gallium as both a pyridine solvate and an acetonitrile 0.75-solvate and {1,1,1-tris[(salicylaldimino)methyl]ethane}indium dichloro By scripts.iucr.org Published On :: 2020-04-03 The sexadentate ligand 1,1,1-tris[(salicylideneamino)methyl]ethane has been reported numerous times in its triply deprotonated form coordinated to transition metals and lanthanides, yet it has been rarely employed with main-group elements, including in substituted forms. Its structures with gallium and indium are reported as solvates, namely, ({[(2,2-bis{[(2-oxidobenzylidene)amino-κ2N,O]methyl}propyl)imino]methyl}phenololato-κ2N,O)gallium(III) pyridine monosolvate, [Ga(C26H24N3O3)]·C5H5N, the acetonitrile 0.75-solvate, [Ga(C26H24N3O3)]·0.75C2H3N, and ({[(2,2-bis{[(2-oxidobenzylidene)amino-κ2N,O]methyl}propyl)imino]methyl}phenololato-κ2N,O)indium(III) dichloromethane monosolvate, [In(C26H24N3O3)]·CH2Cl2. All three metal complexes are pseudo-octahedral and each structure contains multiple weak C—H⋯O and/or C—H⋯N intermolecular hydrogen-bonding interactions. The syntheses and additional characterization in the forms of melting points, high-resolution mass spectra, infra-red (IR) spectra, and 1H and 13C NMR spectra are also reported. Full Article text
alli Handbook of Industrial Crystallization. Third edition. Edited by Allan S. Myerson, Deniz Erdemir and Alfred Y. Lee. Cambridge University Press, 2019. Pp. 538. Price GBP 145 (hardcover). ISBN 9780521196185. By scripts.iucr.org Published On :: 2020-04-14 Full Article text
alli Optimization of crystallization of biological macromolecules using dialysis combined with temperature control By scripts.iucr.org Published On :: 2020-05-05 A rational way to find the appropriate conditions to grow crystal samples for bio-crystallography is to determine the crystallization phase diagram, which allows precise control of the parameters affecting the crystal growth process. First, the nucleation is induced at supersaturated conditions close to the solubility boundary between the nucleation and metastable regions. Then, crystal growth is further achieved in the metastable zone – which is the optimal location for slow and ordered crystal expansion – by modulation of specific physical parameters. Recently, a prototype of an integrated apparatus for the rational optimization of crystal growth by mapping and manipulating temperature–precipitant–concentration phase diagrams has been constructed. Here, it is demonstrated that a thorough knowledge of the phase diagram is vital in any crystallization experiment. The relevance of the selection of the starting position and the kinetic pathway undertaken in controlling most of the final properties of the synthesized crystals is shown. The rational crystallization optimization strategies developed and presented here allow tailoring of crystal size and diffraction quality, significantly reducing the time, effort and amount of expensive protein material required for structure determination. Full Article text
alli Calculation of total scattering from a crystalline structural model based on experimental optics parameters By scripts.iucr.org Published On :: 2020-05-05 Total scattering measurements enable understanding of the structural disorder in crystalline materials by Fourier transformation of the total structure factor, S(Q), where Q is the magnitude of the scattering vector. In this work, the direct calculation of total scattering from a crystalline structural model is proposed. To calculate the total scattering intensity, a suitable Q-broadening function for the diffraction profile is needed because the intensity and the width depend on the optical parameters of the diffraction apparatus, such as the X-ray energy resolution and divergence, and the intrinsic parameters. X-ray total scattering measurements for CeO2 powder were performed at beamline BL04B2 of the SPring-8 synchrotron radiation facility in Japan for comparison with the calculated S(Q) under various optical conditions. The evaluated Q-broadening function was comparable to the full width at half-maximum of the Bragg peaks in the experimental total scattering pattern. The proposed calculation method correctly accounts for parameters with Q dependence such as the atomic form factor and resolution function, enables estimation of the total scattering factor, and facilitates determination of the reduced pair distribution function for both crystalline and amorphous materials. Full Article text
alli On-chip crystallization for serial crystallography experiments and on-chip ligand-binding studies By scripts.iucr.org Published On :: 2019-06-19 Efficient and reliable sample delivery has remained one of the bottlenecks for serial crystallography experiments. Compared with other methods, fixed-target sample delivery offers the advantage of significantly reduced sample consumption and shorter data collection times owing to higher hit rates. Here, a new method of on-chip crystallization is reported which allows the efficient and reproducible growth of large numbers of protein crystals directly on micro-patterned silicon chips for in-situ serial crystallography experiments. Crystals are grown by sitting-drop vapor diffusion and previously established crystallization conditions can be directly applied. By reducing the number of crystal-handling steps, the method is particularly well suited for sensitive crystal systems. Excessive mother liquor can be efficiently removed from the crystals by blotting, and no sealing of the fixed-target sample holders is required to prevent the crystals from dehydrating. As a consequence, `naked' crystals are obtained on the chip, resulting in very low background scattering levels and making the crystals highly accessible for external manipulation such as the application of ligand solutions. Serial diffraction experiments carried out at cryogenic temperatures at a synchrotron and at room temperature at an X-ray free-electron laser yielded high-quality X-ray structures of the human membrane protein aquaporin 2 and two new ligand-bound structures of thermolysin and the human kinase DRAK2. The results highlight the applicability of the method for future high-throughput on-chip screening of pharmaceutical compounds. Full Article text
alli Magnetic field-induced magnetostructural transition and huge tensile superelasticity in an oligocrystalline Ni–Cu–Co–Mn–In microwire By scripts.iucr.org Published On :: 2019-07-11 Meta-magnetic shape-memory alloys combine ferroelastic order with ferromagnetic order and exhibit attractive multifunctional properties, but they are extremely brittle, showing hardly any tensile deformability, which impedes their practical application. Here, for the first time, an Ni–Cu–Co–Mn–In microwire has been developed that simultaneously exhibits a magnetic field-induced first-order meta-magnetic phase transition and huge tensile superelasticity. A temperature-dependent in situ synchrotron high-energy X-ray diffraction investigation reveals that the martensite of this Ni43.7Cu1.5Co5.1Mn36.7In13 microwire shows a monoclinic six-layered modulated structure and the austenite shows a cubic structure. This microwire exhibits an oligocrystalline structure with bamboo grains, which remarkably reduces the strain incompatibility during deformation and martensitic transformation. As a result, huge tensile superelasticity with a recoverable strain of 13% is achieved in the microwire. This huge tensile superelasticity is in agreement with our theoretical calculations based on the crystal structure and lattice correspondence of austenite and martensite and the crystallographic orientation of the grains. Owing to the large magnetization difference between austenite and martensite, a pronounced magnetic field-induced magnetostructural transition is achieved in the microwire, which could give rise to a variety of magnetically driven functional properties. For example, a large magnetocaloric effect with an isothermal entropy change of 12.7 J kg−1 K−1 (under 5 T) is obtained. The realization of magnetic-field- and tensile-stress-induced structural transformations in the microwire may pave the way for exploiting the multifunctional properties under the coupling of magnetic field and stress for applications in miniature multifunctional devices. Full Article text
alli Mutagenesis facilitated crystallization of GLP-1R By scripts.iucr.org Published On :: 2019-10-17 The class B family of G-protein-coupled receptors (GPCRs) has long been a paradigm for peptide hormone recognition and signal transduction. One class B GPCR, the glucagon-like peptide-1 receptor (GLP-1R), has been considered as an anti-diabetes drug target and there are several peptidic drugs available for the treatment of this overwhelming disease. The previously determined structures of inactive GLP-1R in complex with two negative allosteric modulators include ten thermal-stabilizing mutations that were selected from a total of 98 designed mutations. Here we systematically summarize all 98 mutations we have tested and the results suggest that the mutagenesis strategy that strengthens inter-helical hydrophobic interactions shows the highest success rate. We further investigate four back mutations by thermal-shift assay, crystallization and molecular dynamic simulations, and conclude that mutation I1962.66bF increases thermal stability intrinsically and that mutation S2714.47bA decreases crystal packing entropy extrinsically, while mutations S1932.63bC and M2333.36bC may be dispensable since these two cysteines are not disulfide-linked. Our results indicate intrinsic connections between different regions of GPCR transmembrane helices and the current data suggest a general mutagenesis principle for structural determination of GPCRs and other membrane proteins. Full Article text
alli Investigation of growth characteristics and semimetal–semiconductor transition of polycrystalline bismuth thin films By scripts.iucr.org Published On :: 2020-01-01 The preferred orientation growth characteristics and surface roughness of polycrystalline bismuth (Bi) thin films fabricated on glass substrates using the molecular beam epitaxy method were investigated at temperatures ranging from 18 to 150°C. The crystallization and morphology were analyzed in detail and the polycrystalline metal film structure-zone model (SZM) was modified to fit the polycrystalline Bi thin film. The boundary temperature between Zone T and Zone II in the SZM shifted to higher temperatures with the increase in film thickness or the decrease of growth rate. Furthermore, the effect of the thickness and surface roughness on the transport properties was investigated, especially for Bi thin films in Zone II. A two-transport channels model was adopted to reveal the influence of the film thickness on the competition between the metallic surface states and the semiconducting bulk states, which is consistent with the results of Bi single-crystal films. Therefore, the polycrystalline Bi thin films are expected to replace the single-crystal films in the application of spintronic devices. Full Article text
alli Distinguishing contributions of ceramic matrix and binder metal to the plasticity of nanocrystalline cermets By scripts.iucr.org Published On :: 2020-01-01 Using the typical WC–Co cemented carbide as an example, the interactions of dislocations within the ceramic matrix and the binder metal, as well as the possible cooperation and competition between the matrix and binder during deformation of the nanocrystalline cermets, were studied by molecular dynamics simulations. It was found that at the same level of strain, the dislocations in Co have more complex configurations in the cermet with higher Co content. With loading, the ratio between mobile and sessile dislocations in Co becomes stable earlier in the high-Co cermet. The strain threshold for the nucleation of dislocations in WC increases with Co content. At the later stage of deformation, the growth rate of WC dislocation density increases more rapidly in the cermet with lower Co content, which exhibits an opposite tendency compared with Co dislocation density. The relative contribution of Co and WC to the plasticity of the cermet varies in the deformation process. With a low Co content, the density of WC dislocations becomes higher than that of Co dislocations at larger strains, indicating that WC may contribute more than Co to the plasticity of the nanocrystalline cermet at the final deformation stage. The findings in the present work will be applicable to a large variety of ceramic–metal composite materials. Full Article text
alli Synthesis, structure, magnetic and half-metallic properties of Co2−xRuxMnSi (x = 0, 0.25, 0.5, 0.75, 1) compounds By scripts.iucr.org Published On :: 2020-01-01 A series of Co2−xRuxMnSi (x = 0, 0.25, 0.5, 0.75, 1) Heusler compounds were successfully synthesized. The heat-treatment conditions were crucial to make the materials form a single phase with a Heusler structure. With increasing Ru content, the half-metallic gap, lattice parameters and magnetization are continuously adjustable in a wide range. The Co2−xRuxMnSi (x = 0, 0.25) compounds are rigorous half-metals and show a T3 dependence of resistance at low temperature. The Co2−xRuxMnSi (x = 0.5, 0.75, 1) Heusler compounds are the nearly half-metallic materials and show a semiconductive dependence of resistance at low temperature. The experimental magnetization is consistent with that in theory and follows the Slater–Pauling rule. The Curie temperature is higher than 750 K for all Co2−xRuxMnSi Heusler compounds. Full Article text
alli Characterizing crystalline defects in single nanoparticles from angular correlations of single-shot diffracted X-rays By scripts.iucr.org Published On :: 2020-02-19 Characterizing and controlling the uniformity of nanoparticles is crucial for their application in science and technology because crystalline defects in the nanoparticles strongly affect their unique properties. Recently, ultra-short and ultra-bright X-ray pulses provided by X-ray free-electron lasers (XFELs) opened up the possibility of structure determination of nanometre-scale matter with Å spatial resolution. However, it is often difficult to reconstruct the 3D structural information from single-shot X-ray diffraction patterns owing to the random orientation of the particles. This report proposes an analysis approach for characterizing defects in nanoparticles using wide-angle X-ray scattering (WAXS) data from free-flying single nanoparticles. The analysis method is based on the concept of correlated X-ray scattering, in which correlations of scattered X-ray are used to recover detailed structural information. WAXS experiments of xenon nanoparticles, or clusters, were conducted at an XFEL facility in Japan by using the SPring-8 Ångstrom compact free-electron laser (SACLA). Bragg spots in the recorded single-shot X-ray diffraction patterns showed clear angular correlations, which offered significant structural information on the nanoparticles. The experimental angular correlations were reproduced by numerical simulation in which kinematical theory of diffraction was combined with geometric calculations. We also explain the diffuse scattering intensity as being due to the stacking faults in the xenon clusters. Full Article text
alli Atomic structures determined from digitally defined nanocrystalline regions By scripts.iucr.org Published On :: 2020-04-10 Nanocrystallography has transformed our ability to interrogate the atomic structures of proteins, peptides, organic molecules and materials. By probing atomic level details in ordered sub-10 nm regions of nanocrystals, scanning nanobeam electron diffraction extends the reach of nanocrystallography and in principle obviates the need for diffraction from large portions of one or more crystals. Scanning nanobeam electron diffraction is now applied to determine atomic structures from digitally defined regions of beam-sensitive peptide nanocrystals. Using a direct electron detector, thousands of sparse diffraction patterns over multiple orientations of a given crystal are recorded. Each pattern is assigned to a specific location on a single nanocrystal with axial, lateral and angular coordinates. This approach yields a collection of patterns that represent a tilt series across an angular wedge of reciprocal space: a scanning nanobeam diffraction tomogram. Using this diffraction tomogram, intensities can be digitally extracted from any desired region of a scan in real or diffraction space, exclusive of all other scanned points. Intensities from multiple regions of a crystal or from multiple crystals can be merged to increase data completeness and mitigate missing wedges. It is demonstrated that merged intensities from digitally defined regions of two crystals of a segment from the OsPYL/RCAR5 protein produce fragment-based ab initio solutions that can be refined to atomic resolution, analogous to structures determined by selected-area electron diffraction. In allowing atomic structures to now be determined from digitally outlined regions of a nanocrystal, scanning nanobeam diffraction tomography breaks new ground in nanocrystallography. Full Article text
alli Well-based crystallization of lipidic cubic phase microcrystals for serial X-ray crystallography experiments By scripts.iucr.org Published On :: 2019-10-01 Serial crystallography is having an increasing impact on structural biology. This emerging technique opens up new possibilities for studying protein structures at room temperature and investigating structural dynamics using time-resolved X-ray diffraction. A limitation of the method is the intrinsic need for large quantities of well ordered micrometre-sized crystals. Here, a method is presented to screen for conditions that produce microcrystals of membrane proteins in the lipidic cubic phase using a well-based crystallization approach. A key advantage over earlier approaches is that the progress of crystal formation can be easily monitored without interrupting the crystallization process. In addition, the protocol can be scaled up to efficiently produce large quantities of crystals for serial crystallography experiments. Using the well-based crystallization methodology, novel conditions for the growth of showers of microcrystals of three different membrane proteins have been developed. Diffraction data are also presented from the first user serial crystallography experiment performed at MAX IV Laboratory. Full Article text
alli Quantifying redox heterogeneity in single-crystalline LiCoO2 cathode particles By scripts.iucr.org Published On :: 2020-03-13 Active cathode particles are fundamental architectural units for the composite electrode of Li-ion batteries. The microstructure of the particles has a profound impact on their behavior and, consequently, on the cell-level electrochemical performance. LiCoO2 (LCO, a dominant cathode material) is often in the form of well-shaped particles, a few micrometres in size, with good crystallinity. In contrast to secondary particles (an agglomeration of many fine primary grains), which are the other common form of battery particles populated with structural and chemical defects, it is often anticipated that good particle crystallinity leads to superior mechanical robustness and suppressed charge heterogeneity. Yet, sub-particle level charge inhomogeneity in LCO particles has been widely reported in the literature, posing a frontier challenge in this field. Herein, this topic is revisited and it is demonstrated that X-ray absorption spectra on single-crystalline particles with highly anisotropic lattice structures are sensitive to the polarization configuration of the incident X-rays, causing some degree of ambiguity in analyzing the local spectroscopic fingerprint. To tackle this issue, a methodology is developed that extracts the white-line peak energy in the X-ray absorption near-edge structure spectra as a key data attribute for representing the local state of charge in the LCO crystal. This method demonstrates significantly improved accuracy and reveals the mesoscale chemical complexity in LCO particles with better fidelity. In addition to the implications on the importance of particle engineering for LCO cathodes, the method developed herein also has significant impact on spectro-microscopic studies of single-crystalline materials at synchrotron facilities, which is broadly applicable to a wide range of scientific disciplines well beyond battery research. Full Article text