tri Equatorial aberration of powder diffraction data collected with an Si strip X-ray detector by a continuous-scan integration method By scripts.iucr.org Published On :: 2020-05-05 Exact and approximate mathematical formulas of equatorial aberration for powder diffraction data collected with an Si strip X-ray detector in continuous-scan integration mode are presented. An approximate formula is applied to treat the experimental data measured with a commercial powder diffractometer. Full Article text
tri Symmetry-mode analysis for intuitive observation of structure–property relationships in the lead-free antiferroelectric (1−x)AgNbO3–xLiTaO3 By scripts.iucr.org Published On :: 2019-06-21 Functional materials are of critical importance to electronic and smart devices. A deep understanding of the structure–property relationship is essential for designing new materials. In this work, instead of utilizing conventional atomic coordinates, a symmetry-mode approach is successfully used to conduct structure refinement of the neutron powder diffraction data of (1−x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics. This provides rich structural information that not only clarifies the controversial symmetry assigned to pure AgNbO3 but also explains well the detailed structural evolution of (1−x)AgNbO3–xLiTaO3 (0 ≤ x ≤ 0.09) ceramics, and builds a comprehensive and straightforward relationship between structural distortion and electrical properties. It is concluded that there are four relatively large-amplitude major modes that dominate the distorted Pmc21 structure of pure AgNbO3, namely a Λ3 antiferroelectric mode, a T4+ a−a−c0 octahedral tilting mode, an H2 a0a0c+/a0a0c− octahedral tilting mode and a Γ4− ferroelectric mode. The H2 and Λ3 modes become progressively inactive with increasing x and their destabilization is the driving force behind the composition-driven phase transition between the Pmc21 and R3c phases. This structural variation is consistent with the trend observed in the measured temperature-dependent dielectric properties and polarization–electric field (P-E) hysteresis loops. The mode crystallography applied in this study provides a strategy for optimizing related properties by tuning the amplitudes of the corresponding modes in these novel AgNbO3-based (anti)ferroelectric materials. Full Article text
tri Catalytically important damage-free structures of a copper nitrite reductase obtained by femtosecond X-ray laser and room-temperature neutron crystallography By scripts.iucr.org Published On :: 2019-06-23 Copper-containing nitrite reductases (CuNiRs) that convert NO2− to NO via a CuCAT–His–Cys–CuET proton-coupled redox system are of central importance in nitrogen-based energy metabolism. These metalloenzymes, like all redox enzymes, are very susceptible to radiation damage from the intense synchrotron-radiation X-rays that are used to obtain structures at high resolution. Understanding the chemistry that underpins the enzyme mechanisms in these systems requires resolutions of better than 2 Å. Here, for the first time, the damage-free structure of the resting state of one of the most studied CuNiRs was obtained by combining X-ray free-electron laser (XFEL) and neutron crystallography. This represents the first direct comparison of neutron and XFEL structural data for any protein. In addition, damage-free structures of the reduced and nitrite-bound forms have been obtained to high resolution from cryogenically maintained crystals by XFEL crystallography. It is demonstrated that AspCAT and HisCAT are deprotonated in the resting state of CuNiRs at pH values close to the optimum for activity. A bridging neutral water (D2O) is positioned with one deuteron directed towards AspCAT Oδ1 and one towards HisCAT N∊2. The catalytic T2Cu-ligated water (W1) can clearly be modelled as a neutral D2O molecule as opposed to D3O+ or OD−, which have previously been suggested as possible alternatives. The bridging water restricts the movement of the unprotonated AspCAT and is too distant to form a hydrogen bond to the O atom of the bound nitrite that interacts with AspCAT. Upon the binding of NO2− a proton is transferred from the bridging water to the Oδ2 atom of AspCAT, prompting electron transfer from T1Cu to T2Cu and reducing the catalytic redox centre. This triggers the transfer of a proton from AspCAT to the bound nitrite, enabling the reaction to proceed. Full Article text
tri 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
tri Operando X-ray scattering study of thermoelectric β-Zn4Sb3 By scripts.iucr.org Published On :: 2020-01-01 The application of thermoelectrics for energy harvesting depends strongly on operational reliability and it is therefore desirable to investigate the structural integrity of materials under operating conditions. We have developed an operando setup capable of simultaneously measuring X-ray scattering data and electrical resistance on pellets subjected to electrical current. Here, operando investigations of β-Zn4Sb3 are reported at current densities of 0.5, 1.14 and 2.3 A mm−2. At 0.5 A mm−2 no sample decomposition is observed, but Rietveld refinements reveal increased zinc occupancy from the anode to the cathode demonstrating zinc migration under applied current. At 1.14 A mm−2 β-Zn4Sb3 decomposes into ZnSb, but pair distribution function analysis shows that Zn2Sb2 units are preserved during the decomposition. This identifies the mobile zinc in β-Zn4Sb3 as the linkers between the Zn2Sb2 units. At 2.3 A mm−2 severe Joule heating triggers transition into the γ-Zn4Sb3 phase, which eventually decomposes into ZnSb, demonstrating Zn ion mobility also in γ-Zn4Sb3 under electrical current. Full Article text
tri Structure and mechanism of copper–carbonic anhydrase II: a nitrite reductase By scripts.iucr.org Published On :: 2020-02-21 Nitric oxide (NO) promotes vasodilation through the activation of guanylate cyclase, resulting in the relaxation of the smooth muscle vasculature and a subsequent decrease in blood pressure. Therefore, its regulation is of interest for the treatment and prevention of heart disease. An example is pulmonary hypertension which is treated by targeting this NO/vasodilation pathway. In bacteria, plants and fungi, nitrite (NO2−) is utilized as a source of NO through enzymes known as nitrite reductases. These enzymes reduce NO2− to NO through a catalytic metal ion, often copper. Recently, several studies have shown nitrite reductase activity of mammalian carbonic anhydrase II (CAII), yet the molecular basis for this activity is unknown. Here we report the crystal structure of copper-bound human CAII (Cu–CAII) in complex with NO2− at 1.2 Å resolution. The structure exhibits Type 1 (T-1) and 2 (T-2) copper centers, analogous to bacterial nitrite reductases, both required for catalysis. The copper-substituted CAII active site is penta-coordinated with a `side-on' bound NO2−, resembling a T-2 center. At the N terminus, several residues that are normally disordered form a porphyrin ring-like configuration surrounding a second copper, acting as a T-1 center. A structural comparison with both apo- (without metal) and zinc-bound CAII (Zn–CAII) provides a mechanistic picture of how, in the presence of copper, CAII, with minimal conformational changes, can function as a nitrite reductase. Full Article text
tri The active form of quinol-dependent nitric oxide reductase from Neisseria meningitidis is a dimer By scripts.iucr.org Published On :: 2020-03-21 Neisseria meningitidis is carried by nearly a billion humans, causing developmental impairment and over 100 000 deaths a year. A quinol-dependent nitric oxide reductase (qNOR) plays a critical role in the survival of the bacterium in the human host. X-ray crystallographic analyses of qNOR, including that from N. meningitidis (NmqNOR) reported here at 3.15 Å resolution, show monomeric assemblies, despite the more active dimeric sample being used for crystallization. Cryo-electron microscopic analysis of the same chromatographic fraction of NmqNOR, however, revealed a dimeric assembly at 3.06 Å resolution. It is shown that zinc (which is used in crystallization) binding near the dimer-stabilizing TMII region contributes to the disruption of the dimer. A similar destabilization is observed in the monomeric (∼85 kDa) cryo-EM structure of a mutant (Glu494Ala) qNOR from the opportunistic pathogen Alcaligenes (Achromobacter) xylosoxidans, which primarily migrates as a monomer. The monomer–dimer transition of qNORs seen in the cryo-EM and crystallographic structures has wider implications for structural studies of multimeric membrane proteins. X-ray crystallographic and cryo-EM structural analyses have been performed on the same chromatographic fraction of NmqNOR to high resolution. This represents one of the first examples in which the two approaches have been used to reveal a monomeric assembly in crystallo and a dimeric assembly in vitrified cryo-EM grids. A number of factors have been identified that may trigger the destabilization of helices that are necessary to preserve the integrity of the dimer. These include zinc binding near the entry of the putative proton-transfer channel and the preservation of the conformational integrity of the active site. The mutation near the active site results in disruption of the active site, causing an additional destabilization of helices (TMIX and TMX) that flank the proton-transfer channel helices, creating an inert monomeric enzyme. Full Article text
tri Structures of substrate- and product-bound forms of a multi-domain copper nitrite reductase shed light on the role of domain tethering in protein complexes By scripts.iucr.org Published On :: 2020-04-25 Copper-containing nitrite reductases (CuNiRs) are found in all three kingdoms of life and play a major role in the denitrification branch of the global nitrogen cycle where nitrate is used in place of dioxygen as an electron acceptor in respiratory energy metabolism. Several C- and N-terminal redox domain tethered CuNiRs have been identified and structurally characterized during the last decade. Our understanding of the role of tethered domains in these new classes of three-domain CuNiRs, where an extra cytochrome or cupredoxin domain is tethered to the catalytic two-domain CuNiRs, has remained limited. This is further compounded by a complete lack of substrate-bound structures for these tethered CuNiRs. There is still no substrate-bound structure for any of the as-isolated wild-type tethered enzymes. Here, structures of nitrite and product-bound states from a nitrite-soaked crystal of the N-terminal cupredoxin-tethered enzyme from the Hyphomicrobium denitrificans strain 1NES1 (Hd1NES1NiR) are provided. These, together with the as-isolated structure of the same species, provide clear evidence for the role of the N-terminal peptide bearing the conserved His27 in water-mediated anchoring of the substrate at the catalytic T2Cu site. Our data indicate a more complex role of tethering than the intuitive advantage for a partner-protein electron-transfer complex by narrowing the conformational search in such a combined system. Full Article text
tri Combining random microseed matrix screening and the magic triangle for the efficient structure solution of a potential lysin from bacteriophage P68 By scripts.iucr.org Published On :: 2019-07-02 Two commonly encountered bottlenecks in the structure determination of a protein by X-ray crystallography are screening for conditions that give high-quality crystals and, in the case of novel structures, finding derivatization conditions for experimental phasing. In this study, the phasing molecule 5-amino-2,4,6-triiodoisophthalic acid (I3C) was added to a random microseed matrix screen to generate high-quality crystals derivatized with I3C in a single optimization experiment. I3C, often referred to as the magic triangle, contains an aromatic ring scaffold with three bound I atoms. This approach was applied to efficiently phase the structures of hen egg-white lysozyme and the N-terminal domain of the Orf11 protein from Staphylococcus phage P68 (Orf11 NTD) using SAD phasing. The structure of Orf11 NTD suggests that it may play a role as a virion-associated lysin or endolysin. Full Article text
tri A practical overview of molecular replacement: Clostridioides difficile PilA1, a difficult case study By scripts.iucr.org Published On :: 2020-02-26 Many biologists are now routinely seeking to determine the three-dimensional structures of their proteins of choice, illustrating the importance of this knowledge, but also of the simplification and streamlining of structure-determination processes. Despite the fact that most software packages offer simple pipelines, for the non-expert navigating the outputs and understanding the key aspects can be daunting. Here, the structure determination of the type IV pili (TFP) protein PilA1 from Clostridioides difficile is used to illustrate the different steps involved, the key decision criteria and important considerations when using the most common pipelines and software. Molecular-replacement pipelines within CCP4i2 are presented to illustrate the more commonly used processes. Previous knowledge of the biology and structure of TFP pilins, particularly the presence of a long, N-terminal α-helix required for pilus formation, allowed informed decisions to be made during the structure-determination strategy. The PilA1 structure was finally successfully determined using ARCIMBOLDO and the ab initio MR strategy used is described. Full Article text
tri Industrial cryo-EM facility setup and management By scripts.iucr.org Published On :: 2020-04-06 Cryo-electron microscopy (cryo-EM) has rapidly expanded with the introduction of direct electron detectors, improved image-processing software and automated image acquisition. Its recent adoption by industry, particularly in structure-based drug design, creates new requirements in terms of reliability, reproducibility and throughput. In 2016, Thermo Fisher Scientific (then FEI) partnered with the Medical Research Council Laboratory of Molecular Biology, the University of Cambridge Nanoscience Centre and five pharmaceutical companies [Astex Pharmaceuticals, AstraZeneca, GSK, Sosei Heptares and Union Chimique Belge (UCB)] to form the Cambridge Pharmaceutical Cryo-EM Consortium to share the risks of exploring cryo-EM for early-stage drug discovery. The Consortium expanded with a second Themo Scientific Krios Cryo-EM at the University of Cambridge Department of Materials Science and Metallurgy. Several Consortium members have set up in-house facilities, and a full service cryo-EM facility with Krios and Glacios has been created with the Electron Bio-Imaging Centre for Industry (eBIC for Industry) at Diamond Light Source (DLS), UK. This paper will cover the lessons learned during the setting up of these facilities, including two Consortium Krios microscopes and preparation laboratories, several Glacios microscopes at Consortium member sites, and a Krios and Glacios at eBIC for Industry, regarding site evaluation and selection for high-resolution cryo-EM microscopes, the installation process, scheduling, the operation and maintenance of the microscopes and preparation laboratories, and image processing. Full Article text
tri Structural elucidation of triclinic and monoclinic SFCA-III – killing two birds with one stone By scripts.iucr.org Published On :: 2019-11-20 A part of the system CaO-SiO2–Al2O3–Fe2O3–MgO which is of relevance to iron-ore sintering has been studied in detail. For a bulk composition corresponding to 10.45 wt% CaO, 5.49 wt% MgO, 69.15 wt% Fe2O3, 13.37 wt% Al2O3 and 1.55 wt% SiO2 synthesis runs have been performed in air in the range between 1100 and 1300°C. Products have been characterized using reflected-light microscopy, electron microprobe analysis and diffraction techniques. At 1250°C, an almost phase-pure material with composition Ca2.99Mg2.67Fe3+14.58Fe2+0.77Al4.56Si0.43O36 has been obtained. The compound corresponds to the first Si-containing representative of the M14+6nO20+8n polysomatic series of so-called SFCA phases (Silico-Ferrites of Calcium and Aluminum) with n = 2 and is denoted as SFCA-III. Single-crystal diffraction investigations using synchrotron radiation at the X06DA beamline of the Swiss Light Source revealed that the chemically homogenous sample contained both a triclinic and monoclinic polytype. Basic crystallographic data are as follows: triclinic form: a = 10.3279 (2) Å, b = 10.4340 (2) Å, c = 14.3794 (2) Å, α = 93.4888 (12)°, β = 107.3209 (14)° and γ = 109.6626 (14)°, V = 1370.49 (5) Å3, Z = 2, space group P{overline 1}; monoclinic form: a = 10.3277 (2) Å, b = 27.0134 (4) Å, c = 10.4344 (2) Å, β = 109.668 (2)°, V = 2741.22 (9) Å3, Z = 4, space group P21/n. Structure determination of both modifications was successful using diffraction data from the same allotwinned crystal. A description of the observed polytypism within the framework of OD-theory is presented. Triclinic and monoclinic SFCA-III actually correspond to the two possible maximum degree of order structures based on OD-layers containing three spinel (S) and one pyroxene (P) modules (〈S3P〉). The existence of SFCA-III in industrial iron-ore sinters has yet to be confirmed. Polytypism is likely to occur in other SFCA-members (SFCA, SFCA-I) relevant to sintering as well, but has so far been neglected in the characterization of industrial samples. Our results shed light on this phenomenon and may therefore be also helpful for better interpretation of the powder diffraction patterns that are used for phase analysis of iron-ore sinters. Full Article text
tri A phase-retrieval toolbox for X-ray holography and tomography By scripts.iucr.org Published On :: 2020-04-14 Propagation-based phase-contrast X-ray imaging is by now a well established imaging technique, which – as a full-field technique – is particularly useful for tomography applications. Since it can be implemented with synchrotron radiation and at laboratory micro-focus sources, it covers a wide range of applications. A limiting factor in its development has been the phase-retrieval step, which was often performed using methods with a limited regime of applicability, typically based on linearization. In this work, a much larger set of algorithms, which covers a wide range of cases (experimental parameters, objects and constraints), is compiled into a single toolbox – the HoloTomoToolbox – which is made publicly available. Importantly, the unified structure of the implemented phase-retrieval functions facilitates their use and performance test on different experimental data. Full Article text
tri FXD-CSD-GUI: a graphical user interface for the X-ray-diffraction-based determination of crystallite size distributions By scripts.iucr.org Published On :: 2019-10-22 Bragg intensities can be used to analyse crystal size distributions in a method called FXD-CSD, which is based on the fast measurement of many Bragg spots using two-dimensional detectors. This work presents the Python-based software and its graphical user interface FXD-CSD-GUI. The GUI enables user-friendly data handling and processing and provides both graphical and numerical crystal size distribution results. Full Article text
tri Real- and Q-space travelling: multi-dimensional distribution maps of crystal-lattice strain (∊044) and tilt of suspended monolithic silicon nanowire structures By scripts.iucr.org Published On :: 2020-02-01 Silicon nanowire-based sensors find many applications in micro- and nano-electromechanical systems, thanks to their unique characteristics of flexibility and strength that emerge at the nanoscale. This work is the first study of this class of micro- and nano-fabricated silicon-based structures adopting the scanning X-ray diffraction microscopy technique for mapping the in-plane crystalline strain (∊044) and tilt of a device which includes pillars with suspended nanowires on a substrate. It is shown how the micro- and nanostructures of this new type of nanowire system are influenced by critical steps of the fabrication process, such as electron-beam lithography and deep reactive ion etching. X-ray analysis performed on the 044 reflection shows a very low level of lattice strain (<0.00025 Δd/d) but a significant degree of lattice tilt (up to 0.214°). This work imparts new insights into the crystal structure of micro- and nanomaterial-based sensors, and their relationship with critical steps of the fabrication process. Full Article text
tri The nondestructive measurement of strain distributions in air plasma sprayed thermal barrier coatings as a function of depth from entire Debye–Scherrer rings By scripts.iucr.org Published On :: 2020-02-01 The residual strain distribution has been measured as a function of depth in both top coat and bond coat in as-received and heat-treated air plasma sprayed thermal barrier coating samples. High-energy synchrotron X-ray beams were used in transmission to produce full Debye–Scherrer rings whose non-circular aspect ratio gave the in-plane and out-of-plane strains far more efficiently than the sin2ψ method. The residual strain in the bond coat is found to be tensile and the strain in the β phase of the as-received sample was measured. The residual strains observed in the top coat were generally compressive (increasing towards the interface), with two kinds of nonlinear trend. These was a `jump' feature near the interface, and in some cases there was another `jump' feature near the surface. It is shown how these trend differences can be correlated to cracks in the coating. Full Article text
tri Structure analysis of supported disordered molybdenum oxides using pair distribution function analysis and automated cluster modelling By scripts.iucr.org Published On :: 2020-02-01 Molybdenum oxides and sulfides on various low-cost high-surface-area supports are excellent catalysts for several industrially relevant reactions. The surface layer structure of these materials is, however, difficult to characterize due to small and disordered MoOx domains. Here, it is shown how X-ray total scattering can be applied to gain insights into the structure through differential pair distribution function (d-PDF) analysis, where the scattering signal from the support material is subtracted to obtain structural information on the supported structure. MoOx catalysts supported on alumina nanoparticles and on zeolites are investigated, and it is shown that the structure of the hydrated molybdenum oxide layer is closely related to that of disordered and polydisperse polyoxometalates. By analysing the PDFs with a large number of automatically generated cluster structures, which are constructed in an iterative manner from known polyoxometalate clusters, information is derived on the structural motifs in supported MoOx. Full Article text
tri Bragg Edge Analysis for Transmission Imaging Experiments software tool: BEATRIX By journals.iucr.org Published On :: BEATRIX, is a new tool for performing data analysis of energy-resolved neutron-imaging experiments involving intense fitting procedures of multi-channel spectra. The use of BEATRIX is illustrated for a test specimen, providing spatially resolved 2D maps for residual strains and Bragg edge heights. Full Article text
tri Shape-fitting analyses of two-dimensional X-ray diffraction spots for strain-distribution evaluation in a β-FeSi2 nanofilm By journals.iucr.org Published On :: New fitting analyses of two-dimensional diffraction-spot shapes are demonstrated to evaluate strain, strain distribution and domain size in a crystalline ultra-thin film. The evaluations are displayed as residual and population maps as a function of strain or domain size. Full Article text
tri Usefulness of oils for cleaning the host matrix and for cryoprotection of lipidic cubic phase crystals By journals.iucr.org Published On :: Several oils were examined for use in the cleaning and cryoprotection of crystals in the lipidic cubic phase in terms of their effect on the crystal stability, the background scattering and the facilitation of the experiment. Full Article text
tri Disorder in La1−xBa1+xGaO4−x/2 ionic conductor: resolving the pair distribution function through insight from first-principles modeling By journals.iucr.org Published On :: Ba excess in LaBaGaO4 triggers ionic conductivity together with structural disorder. A direct correlation is found between the density functional theory model energy and the pair distribution function fit residual. Full Article text
tri Microstructure and water distribution in catalysts for polymer electrolyte fuel cells, elucidated by contrast variation small-angle neutron scattering By journals.iucr.org Published On :: By using small-angle neutron scattering (SANS) reinforced by scanning electron microscopy, the fine structure of catalysts for polymer electrolyte fuel cells has been investigated. The experimental data resulting from contrast variation with mixed light and heavy water (H2O/D2O) are well described by a core–shell model with fluctuations in concentration between water and Nafion. Full Article text
tri A study of the strain distribution by scanning X-ray diffraction on GaP/Si for III–V monolithic integration on silicon By journals.iucr.org Published On :: The distribution of plastic relaxation defects is studied using a nondestructive sub-micrometre X-ray diffraction scanning technique. Full Article text
tri 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 journals.iucr.org Published On :: Book review Full Article text
tri Exact and fast calculation of the X-ray pair distribution function By journals.iucr.org Published On :: A fast and exact algorithm to calculate the powder pair distribution function (PDF) for the case of periodic structures is presented. The algorithm especially improves X-ray and electron PDF calculations, and the handling of instrumental resolution functions. Full Article text
tri sasPDF: pair distribution function analysis of nanoparticle assemblies from small-angle scattering data By journals.iucr.org Published On :: The sasPDF method, an extension of the atomic pair distribution function (PDF) analysis to the small-angle scattering (SAS) regime, is presented. The method is applied to characterize the structure of nanoparticle assemblies with different levels of structural order. Full Article text
tri Equatorial aberration of powder diffraction data collected with an Si strip X-ray detector by a continuous-scan integration method By journals.iucr.org Published On :: Exact and approximate formulas for equatorial aberration of a continuous-scan Si strip detector are compared. Full Article text
tri Takagi–Taupin dynamical X-ray diffraction simulations of asymmetric X-ray diffraction from crystals: the effects of surface undulations By journals.iucr.org Published On :: Dynamical X-ray diffraction simulations of very asymmetric diffraction from single crystals of silicon were made to accompany an experimental rocking-curve topography study reported in a seperate paper. Effects on rocking curves were found and are reported. The development of Uragami [(1969), J. Phys. Soc. Jpn, 27, 147–154] for Takagi–Taupin simulations was followed and applied to the case of both convex and concave surface undulations. Full Article text
tri Effects of surface undulations on asymmetric X-ray diffraction: a rocking-curve topography study By journals.iucr.org Published On :: Very asymmetric crystal diffraction was obtained from a finely polished silicon crystal set to reflect in Bragg diffraction at grazing incidence for the (333) reflection. The angle of incidence to achieve Bragg diffraction was varied between 1.08° and 0.33° by changing the X-ray energy from 8.100 to 8.200 keV. Topographic images obtained as the crystal was rocked were used to identify the effects of surface undulations, and the results are compared with dynamical X-ray diffraction calculations made with the Takagi–Taupin equations specialized to a surface having convex or concave features, as reported in an accompanying paper. Full Article text
tri Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair distribution function and lattice-energy minimizations By scripts.iucr.org Published On :: 2020-05-08 The crystal structure of the organic pigment 2-monomethyl-quinacridone (Pigment Red 192, C21H14N2O2) was solved from X-ray powder diffraction data. The resulting average structure is described in space group Poverline 1, Z = 1 with the molecule on the inversion centre. The molecules are arranged in chains. The molecules, which have no inversion symmetry, show orientational head-to-tail disorder. In the average structure, the methyl group is disordered and found on both ends of the molecule with an occupancy of 0.5 each. The disorder and the local structure were investigated using various ordered structural models. All models were analysed by three approaches: Rietveld refinement, structure refinement to the pair distribution function (PDF) and lattice-energy minimization. All refinements converged well. The Rietveld refinement provided the average structure and gave no indication of a long-range ordering. The refinement to the PDF turned out to be very sensitive to small structural details, giving insight into the local structure. The lattice-energy minimizations revealed a significantly preferred local ordering of neighbouring molecules along the [0ar 11] direction. In conclusion, all methods indicate a statistical orientational disorder with a preferred parallel orientation of molecules in one direction. Additionally, electron diffraction revealed twinning and faint diffuse scattering. Full Article text
tri Orientational disorder of monomethyl-quinacridone investigated by Rietveld refinement, structure refinement to the pair-distribution function and lattice-energy minimizations By journals.iucr.org Published On :: The crystal structure of the nanocrystalline pigment monomethyl-quinacridone was solved from X-ray powder data. The orientational disorder was investigated using Rietveld refinements, structure refinement to the pair-distribution function, and lattice-energy minimizations of various ordered structural models. Full Article text
tri Mergers of dense stellar remnants are likely trigger for many supernovae By insider.si.edu Published On :: Wed, 24 Feb 2010 17:23:34 +0000 The results show mergers of two dense stellar remnants are the likely cause of many of the supernovae that have been used to measure the accelerated expansion of the universe. The post Mergers of dense stellar remnants are likely trigger for many supernovae appeared first on Smithsonian Insider. Full Article Research News Science & Nature Space astronomy astrophysics Smithsonian Astrophysical Observatory supernova
tri Net survey: For quarter century, scientists have been counting creatures traveling Chesapeake Bay tributary By insider.si.edu Published On :: Thu, 06 May 2010 12:58:53 +0000 More than 25 years ago, researchers at the Smithsonian Environmental Research Center's Fish and Invertebrate Ecology Lab began taking weekley surveys of the species that make their way in and out of Muddy Creek. The post Net survey: For quarter century, scientists have been counting creatures traveling Chesapeake Bay tributary appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature amphibian biodiversity Chesapeake Bay conservation biology endangered species Smithsonian Environmental Research Center
tri Turkey’s trip to table: Domesticating North America’s largest fowl By insider.si.edu Published On :: Mon, 22 Nov 2010 20:21:26 +0000 The turkey has become synonymous with Thanksgiving in the United States. But when exactly where turkeys first domesticated? And where? Bruce Smith, senior archeologist at the Smithsonian’s National Museum of Natural History has the answers. The post Turkey’s trip to table: Domesticating North America’s largest fowl appeared first on Smithsonian Insider. Full Article Research News Science & Nature birds Feather Identification Lab National Museum of Natural History prehistoric
tri Discovery triples number of stars in universe By insider.si.edu Published On :: Wed, 01 Dec 2010 18:54:29 +0000 The team discovered that there are about 20 times more red dwarfs in elliptical galaxies than in the Milky Way, said Charlie Conroy of the Harvard-Smithsonian Center for Astrophysics. The post Discovery triples number of stars in universe appeared first on Smithsonian Insider. Full Article Research News Science & Nature Space astronomy astrophysics Center for Astrophysics | Harvard & Smithsonian Milky Way Smithsonian Astrophysical Observatory
tri Tiger numbers could triple if large-scale landscapes are protected By insider.si.edu Published On :: Wed, 26 Jan 2011 16:07:05 +0000 The tiger reserves of Asia could support more than 10,000 wild tigers – three times the current number – if they are managed as large-scale […] The post Tiger numbers could triple if large-scale landscapes are protected appeared first on Smithsonian Insider. Full Article Animals Research News Science & Nature conservation conservation biology endangered species mammals Smithsonian's National Zoo
tri X-ray stripes in exploded star may reveal highest energies of cosmic rays produced in our Galaxy By insider.si.edu Published On :: Mon, 28 Mar 2011 14:00:54 +0000 The discovery of a pattern of X-ray “stripes” in the remains of an exploded star may provide the first direct evidence that a cosmic event […] The post X-ray stripes in exploded star may reveal highest energies of cosmic rays produced in our Galaxy appeared first on Smithsonian Insider. Full Article Research News Science & Nature astronomy astrophysics Center for Astrophysics | Harvard & Smithsonian Chandra X-Ray Observatory Smithsonian Astrophysical Observatory supernova
tri Evidence of asteroid mining in our galaxy may lead to the discovery of extraterrestrial civilizations By insider.si.edu Published On :: Tue, 05 Apr 2011 12:39:32 +0000 If intelligent and more advanced civilizations exist on other planets then its a good bet that some of these civilizations turned to asteroid mining long ago. If so, the hallmarks of their mining activities, such as unusual dirty halos of cast-off dust and debris around large asteroids, might be detectable from earth. The post Evidence of asteroid mining in our galaxy may lead to the discovery of extraterrestrial civilizations appeared first on Smithsonian Insider. Full Article Research News Science & Nature Space asteroids astronomy biodiversity Center for Astrophysics | Harvard & Smithsonian
tri Scopes Trial photographs released on Web by Smithsonian Archives By insider.si.edu Published On :: Mon, 11 Jul 2011 18:33:09 +0000 This image of lawyer Clarence S. Darrow (center) talking with group of men in Dayton, Tenn., in July 1925 is one of 10 photographs from […] The post Scopes Trial photographs released on Web by Smithsonian Archives appeared first on Smithsonian Insider. Full Article Anthropology History & Culture Science & Nature Spotlight Smithsonian Institution Archives
tri Aircraft bird-strike reports can save lives. New video shows how to report, collect and ship evidence By insider.si.edu Published On :: Tue, 19 Jun 2012 13:23:11 +0000 A new video to help aviators identify the cause of bird strikes has been posted on YouTube by the U.S. Department of Agriculture's Wildlife Services Airport Wildlife Hazard Program and the Smithsonian's National Museum of Natural History. The post Aircraft bird-strike reports can save lives. New video shows how to report, collect and ship evidence appeared first on Smithsonian Insider. Full Article Animals Science & Nature aeronautics aviation bird strikes birds Feather Identification Lab National Museum of Natural History
tri New evidence of extraterrestrial life may come from dying stars By insider.si.edu Published On :: Mon, 25 Feb 2013 18:48:37 +0000 Even dying stars could host planets with life – and if such life exists, we might be able to detect it within the next decade. […] The post New evidence of extraterrestrial life may come from dying stars appeared first on Smithsonian Insider. Full Article Science & Nature Space astronomy astrophysics Center for Astrophysics | Harvard & Smithsonian Smithsonian Astrophysical Observatory
tri Note to St. Patrick: Pls. keep the snakes By insider.si.edu Published On :: Mon, 11 Mar 2013 18:01:40 +0000 According to legend St. Patrick (circa 387–460 or 492 AD) banished all snakes from Ireland, chasing them into the sea after they attacked him during […] The post Note to St. Patrick: Pls. keep the snakes appeared first on Smithsonian Insider. Full Article Animals Research News Science & Nature climate change conservation biology extinction reptiles Smithsonian's National Zoo snakes
tri Scientists find impact of open-ocean industrial fishing within centuries of bird bones By insider.si.edu Published On :: Mon, 13 May 2013 19:28:27 +0000 The impact of industrial fishing on coastal ecosystems has been studied for many years. But how it affects food webs in the open ocean―a vast […] The post Scientists find impact of open-ocean industrial fishing within centuries of bird bones appeared first on Smithsonian Insider. Full Article Dinosaurs & Fossils Marine Science Research News Science & Nature biodiversity birds conservation conservation biology endangered species fishes fossils National Museum of Natural History osteology prehistoric squid
tri Chandra Observatory searches for trigger of nearby supernova By insider.si.edu Published On :: Tue, 19 Aug 2014 12:19:08 +0000 New data from NASA’s Chandra X-ray Observatory offer a glimpse into the environment of a star before it exploded earlier this year, and insight into […] The post Chandra Observatory searches for trigger of nearby supernova appeared first on Smithsonian Insider. Full Article Research News Science & Nature Space astronomy astrophysics Center for Astrophysics | Harvard & Smithsonian Smithsonian Astrophysical Observatory supernova
tri This simple trick helped fix a wildlife water shortage in Cambodia By insider.si.edu Published On :: Wed, 17 Jun 2015 13:05:17 +0000 It is a simple solution to a wildlife water shortage. During the annual dry season [November through April] in a protected forest in eastern Cambodia, […] The post This simple trick helped fix a wildlife water shortage in Cambodia appeared first on Smithsonian Insider. Full Article Animals Research News Science & Nature amphibian biodiversity birds camera traps climate change conservation conservation biology endangered species frogs mammals migratory birds Smithsonian Conservation Biology Institute
tri Sol Man: John Grant is on a road trip across Mars By insider.si.edu Published On :: Mon, 06 Jul 2015 13:25:41 +0000 Two rovers are active right now on the surface of Mars: Opportunity, which landed in January 2004, and Curiosity, which started exploration in August 2012. […] The post Sol Man: John Grant is on a road trip across Mars appeared first on Smithsonian Insider. Full Article Meet Our People Q & A Research News Science & Nature Space astronomy astrophysics National Air and Space Museum prehistoric rocks & minerals technology
tri Sacred shrew mummies reveal species distribution in ancient Egypt By insider.si.edu Published On :: Fri, 22 Apr 2016 14:32:15 +0000 Nocturnal, solitary and fiercely territorial the adult Egyptian pigmy shrew—one of the smallest mammals on earth—weighs just 7 grams. French zoologist Isidore Geoffroy Saint-Hilaire first […] The post Sacred shrew mummies reveal species distribution in ancient Egypt appeared first on Smithsonian Insider. Full Article Animals Anthropology Science & Nature archaeology biodiversity mammals National Museum of Natural History
tri Meet the candy striped hermit crab, a new Caribbean species By insider.si.edu Published On :: Thu, 26 Jan 2017 14:43:20 +0000 Recent underwater photographs and video from the National Marine Park of the southern Caribbean island of Bonaire has led to the discovery of a new species […] The post Meet the candy striped hermit crab, a new Caribbean species appeared first on Smithsonian Insider. Full Article Animals Marine Science Research News Science & Nature biodiversity Caribbean fishes National Museum of Natural History
tri There’s more to extraterrestrial life than planets in “habitable zone” orbits By insider.si.edu Published On :: Thu, 13 Jul 2017 13:58:31 +0000 Two separate teams of scientists have identified major challenges for the development of life in what has recently become one of the most famous exoplanet […] The post There’s more to extraterrestrial life than planets in “habitable zone” orbits appeared first on Smithsonian Insider. Full Article Research News Science & Nature Space astronomy astrophysics Center for Astrophysics | Harvard & Smithsonian Smithsonian Astrophysical Observatory
tri Locked and loaded: unique trigger design fires this ant’s snapping jaws By insider.si.edu Published On :: Thu, 31 Aug 2017 12:08:54 +0000 In conflicts between predators and prey, speed is a decided advantage, and evolution has given the trap-jaw ant a distinct advantage with spring-loaded jaws that […] The post Locked and loaded: unique trigger design fires this ant’s snapping jaws appeared first on Smithsonian Insider. Full Article Animals Research News Science & Nature insects National Museum of Natural History spiders