issue contents

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767

December 2019 issue

Highlighted illustration

Cover illustration: CrysX: a set of crystallographic tools for computational modelling and manipulation of molecular structures, as well as resolving problems related to crystal structure determination, have been developed for the Android platform [Sharma & Mishra (2019). J. Appl. Cryst. 52, 1449-1454].

research papers


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Focused ion beam/scanning electron microscope (FIB/SEM) techniques have been used to identify and extract single microcrystals of plutonium species from radioactive soil taken from the Z-9 waste crib at the Hanford Site. Using the FIB/SEM, plutonium-containing microcrystals as small as 28 µm3 were prepared for single-crystal X-ray diffraction and characterized using a laboratory-based diffractometer.

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A proof of concept is given for CLP-dyncry, a free molecular dynamics tool designed for the reliable simulation of organic molecules in condensed phase.

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The phase transitions of mefenamic acid have been studied by synchrotron X-ray powder diffraction combined with differential scanning calorimetry. A direct transition from form I to forms II and III was noted during heating, with the possible observation of a new and as-yet unidentified polymorph at elevated temperatures.

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Structural phase transitions have been evaluated and thermal expansion coefficients determined using Renninger scan patterns. The findings were determined by choosing the primary and secondary reflections appropriately, and by monitoring the secondary peak positions in X-ray multiple diffraction patterns.

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A high-viscosity cartridge-type injector for serial femtosecond crystallography has been developed at SPring-8 Angstrom Compact Free-Electron Laser.

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The dynamical theory of X-ray diffraction in a crystal modulated by a surface acoustic wave has been developed for spatially restricted beams. This approach allows one to calculate reciprocal-space maps and their vertical and lateral cross sections.

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A theoretical description is provided of full-field neutron microscopy based on refractive optics. The potential use is illustrated by comparison with the state of the art within bright-field microscopy, small-angle neutron scattering microscopy, mapping of grains and stresses, and confocal microscopy.

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A setup for simultaneous time-resolved X-ray radiography and diffraction topography imaging is presented. It is used to study defect generation and growth mechanisms during heating, solidification and cooling of a silicon crystal.

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X-ray back-diffraction (XBD) corresponding to the condition where the energy can be tuned slightly below that of exact backscattering (labeled residual XBD) has been characterized to check whether under this extreme condition the energy resolution can be further improved.


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A new pole figure inversion technique using the `cubochoric' and modified-Lambert projection methods together with total variation regularization is proposed.

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Artificial neural networks trained with simulated data are shown to correctly and quickly determine film parameters from experimental X-ray reflectivity curves.

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Methods for computing small-angle scattering intensity for Boolean models of spheres from known covariance or from projection of realizations are reviewed and compared.

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A step-by-step protocol for the quantification of amorphous siliceous fly ash in hydrated cement using X-ray powder diffraction, based on the Rietveld PONKCS (partial or no known crystal structure) method, is presented. The results show good accuracy in terms of quantification by comparison against independent measurements.

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Single-crystal neutron diffraction, Raman, thermogravimetric and microhardness studies are performed on two α-nickel sulfate hexahydrate crystals grown under different conditions. The relation between the growth conditions, crystal structure and crystal properties is elucidated.


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Experiments on diamond synthesis in the Fe–C system at 5.5 GPa and 1623 K were performed. X-ray diffraction analysis showed the formation of two carbides, Fe3C and Fe7C3. Two polytypic modifications of Fe7C3 are described, namely Fe14C6 and Fe28C12−x.


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Some ideas and methods on how to produce high-quality samples for successful serial crystallography experiments are presented. The methods here described are aimed at experimenters trying to convert their vapour diffusion crystallization conditions into large-scale batch micro-crystallization.

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By combining nano-diffraction single-crystal data and tomography data (collected at ESRF), a Rietveld refinement has been improved so as to obtain a reliable crystal model of a fibrous ferrierite.


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New methods of linear regression are used for multireflection grazing-incidence X-ray diffraction data analysis with correct elastic anisotropy prediction.

computer programs


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An interactive database has been created for identifying the missing regions in all the protein structures available in the Protein Data Bank.

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Using established models, the effect of exposing protonated protein samples to D2O is calculated, and the impact on small-angle neutron scattering experiments is assessed. Software to evaluate the effect of this from a given structure is introduced, and examples of applications are given.

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A graphical interface to the Python module fxdcsd, which analyses crystallite size distributions via Bragg intensities measured with two-dimensional detectors, is described.

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DatView is a new graphical user interface for simplifying analysis by facilitating plotting parameters and exporting selections from large serial crystallography data sets.

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CrysX is a user-friendly suite of Android apps for crystallographic studies. Key features include 3D visualization/modelling of structures, diffraction pattern simulation and analysis, equation of state calculations, and augmented reality visualization of structures.

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A Python graphical user interface (GUI) has been designed for FraGen, a real-space structure determination program. With this GUI, users can prepare input files for FraGen easily, and visually check, evaluate and screen the resulting structure models saved in the output files generated by FraGen.

addenda and errata


book reviews




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