ReciPro is a comprehensive multipurpose crystallographic program equipped with an intuitive graphical user interface (GUI), and it is completely free and open source. This software has a built‐in ...crystal database consisting of over 20 000 crystal models, and the visualization system can seamlessly display a specified crystal model as an attractive three‐dimensional graphic. The comprehensive features are not confined to these crystal model databases and viewers. It can smoothly and quantitatively simulate not only single‐crystal and/or polycrystalline (powder) diffraction patterns of X‐ray, electron and neutron diffraction of a selected crystal model, based on the kinematic scattering theory, but also various electron diffraction patterns and high‐resolution transmission electron microscopy (TEM) images, based on the dynamical scattering theory. The features of stereographic projection of crystal planes/axes to explore crystal orientation relationships and the semi‐automatic diffraction spot indexing function for experimental diffraction patterns assist diffraction experiments and analyses. These features are linked through a user‐friendly GUI, and the results can be synchronously displayed almost in real time. ReciPro will assist a wide range of crystallographers (including beginners) using X‐ray, electron and neutron diffraction crystallography and TEM.
ReciPro is a free and open‐source graphical‐user‐interface‐based crystallographic program that provides seamless access to functions to explore crystal databases, visualize crystal structures and goniometer settings, simulate diffraction patterns and high‐resolution microscopy images, and analyse diffraction data.
A method for reconstructing the three‐dimensional grain structure from data collected with a recently introduced laboratory‐based X‐ray diffraction contrast tomography system is presented. ...Diffraction contrast patterns are recorded in Laue‐focusing geometry. The diffraction geometry exposes shape information within recorded diffraction spots. In order to yield the three‐dimensional crystallographic microstructure, diffraction spots are extracted and fed into a reconstruction scheme. The scheme successively traverses and refines solution space until a reasonable reconstruction is reached. This unique reconstruction approach produces results efficiently and fast for well suited samples.
A novel reconstruction method to retrieve grain structure from laboratory diffraction contrast tomography is presented and evaluated.
Chemical investigation of the CH2Cl2 crude extract from the brown alga Canistrocarpus cervicornis (Dictyotaceae) led to isolation of one new (1) and four previously reported dolastane diterpenes ...(2-5). Their structures were characterized by 1D- and 2D-NMR spectroscopic techniques, including a full single crystal X-ray diffraction analysis for 1, 2, and 4. In addition, the new structure 1 was assayed as chemical defense inhibiting the feeding by the sea urchin Lytechinus variegatus. This study constitutes an additional report broadening the known spectrum of action and defensive roles of secondary metabolites of the C. cervicornis and Dictyotales species.
One new diketopiperazine alkaloid amauromine B (1), along with three known meroterpenoids, austalide B (2), austalides N and O (3 and 4), and two known steroids (5 and 6), was isolated and identified ...from the culture broth of the fungus Aspergillus terreus 3.05358. Their structures were elucidated by extensive spectroscopic techniques, including 2D-NMR and MS analysis, the absolute configuration of 1 was unambiguously established by single crystal X-ray diffraction analysis. All the isolates were evaluated for their inhibitory effects on alpha-glucosidase. Amauromine B (1) and austalide N (3) exhibited more potent alpha-glucosidase inhibitory activities than the positive control acarbose.
Dark‐field X‐ray microscopy, DFXM, is a new full‐field imaging technique that non‐destructively maps the structure and local strain inside deeply embedded crystalline elements in three dimensions. In ...DFXM an objective lens is placed along the diffracted beam to generate a magnified projection image of the local diffracted volume. In this work, a general formalism based on geometrical optics is provided for the diffraction imaging, valid for any crystallographic space group. This allows the simulation of DFXM images based on micro‐mechanical models. Example simulations are presented with the formalism, demonstrating how this may be used to design new experiments or to interpret existing ones. In particular, it is shown how modifications to the experimental design may tailor the reciprocal‐space resolution function to map specific components of the deformation‐gradient tensor. The formalism supports multi‐length‐scale experiments, as it enables DFXM to be interfaced with 3D X‐ray diffraction. To illustrate the use of the formalism, DFXM images are simulated from different contrast mechanisms on the basis of the strain field around a straight dislocation.
A formalism is presented for simulating dark‐field X‐ray microscopy images. Using geometrical optics, it allows direct coupling to mechanical models.
As a typical representative of all-inorganic lead halide perovskites, cesium lead bromide (CsPbBr3) has attracted significant attention in the context of photovoltaics and other optoelectronic ...applications in recent years. In this paper, CsPbBr3 single crystal growth was conducted by a creative electronic dynamic gradient (EDG) method. The crystal structure was systematically investigated using scientific instruments and equipment. X-ray diffraction techniques, including X-ray diffraction (XRD), temperature-dependent X-ray powder diffraction and the X-ray rocking curve, were used to identify the phase and to investigate phase transition rules. Electron diffraction techniques, including high-resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED) and electron backscatter diffraction (EBSD), were used to investigate the crystal micro-structure. The final results indicated that the grown CsPbBr3 crystal was a perfect single crystal preferentially orienting in the (110) direction and met the basic demand of its applications.
The first comprehensive overview of the potential and virtues of modern diffraction methods, this book covers various applications in which these versatile and very important techniques play a major ...role. These range from nanoscience to materials science, surface technologies to single crystal structure determination, and the analysis of phases and phase transformations to the microstructure of materials. Of major interest to biochemists, material scientists, material engineers and also those working in industry.
The synthesis and some key reactions of the cyclotetraphosphane ClP(μ-PMes*)2 (2, Mes* = 2,4,6-tri-tert-butylphenyl) with Lewis acids and reducing agents are discussed. All products were fully ...characterized, including single crystal X-ray diffraction, spectroscopic methods as well as computational studies.
Si(111) wafers patterned with an array of vertical 120 µm‐wide Al‐doped (1 × 1019 cm−3) p‐channels extending through the whole wafer were studied with the X‐ray double‐ and triple‐crystal diffraction ...technique in Bragg geometry with copper radiation. Reciprocal space maps (RSMs) of diffraction intensity far from the channels and near them were measured, and their non‐trivial shape was observed. The obtained experimental RSMs demonstrate high sensitivity to the structural distortions of the crystal in the subsurface layer owing to the influence of the surface on the elastic strain field in the channel. These features result from the small difference of the ionic radii of Si and Al, leading to the absence of misfit dislocations on the borders of the channel. Simulations of RSMs using the Takagi–Taupin dynamical diffraction theory taking into account the influence of the surface on the elastic strain field in the channel and the effect of the instrumental function were carried out. Finally, numerical RSM calculations showed that the proposed model of the surface effect on the elastic strain field in a semi‐infinite crystal with a vertical Si(Al) channel can be used to retrieve the information on the concentration of aluminium in the thermomigrated Si(Al) channel from the diffraction data obtained in the Bragg geometry.
High‐resolution X‐ray diffraction in an Si wafer with vertical Al‐doped micrometre‐wide channels was studied experimentally and theoretically. The calculated reciprocal space maps of the channel and near it corroborate the experimentally obtained ones and prove their high sensitivity to structural distortions, as well as the possibility of retrieving the impurity concentration in the channel in the Bragg geometry.
A family of arylspiroborates has been prepared by the addition of either 4‐tert‐butylcatechol or 3,5‐di‐tert‐butylcatechol to boric acid and an alkali metal hydroxide. All compounds were ...characterized fully using multinuclear NMR spectroscopy and by elemental analyses. A single crystal X‐ray diffraction was carried out on potassium (bis‐(3,5‐di‐tertbutyl1,2‐benzenediolato(2‐)‐O,O′borate)) (8). All compounds displayed appreciable anti‐microbial activities.
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