Search results for "structure solution"

showing 3 items of 3 documents

"Ab initio" structure solution from electron diffraction data obtained by a combination of automated diffraction tomography and precession technique

2009

Using a combination of our recently developed automated diffraction tomography (ADT) module with precession electron technique (PED), quasi-kinematical 3D diffraction data sets of an inorganic salt (BaSO(4)) were collected. The lattice cell parameters and their orientation within the data sets were found automatically. The extracted intensities were used for "ab initio" structure analysis by direct methods. The data set covered almost the complete set of possible symmetrically equivalent reflections for an orthorhombic structure. The structure solution in one step delivered all heavy (Ba, S) as well as light atoms (O). Results of the structure solution using direct methods, charge flipping …

DiffractionChemistryAb initioMolecular physicsAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsDiffraction tomographyCrystallographyElectron diffractionLattice (order)Direct methodsElectron diffractionSTEMNanodiffractionAutomationTomographyPrecession electron techniqueStructure solutionPrecession electron diffractionOrthorhombic crystal systemInstrumentation
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Using FOCUS to solve zeolite structures from three-dimensional electron diffraction data

2013

The programFOCUS[Grosse-Kunstleve, McCusker & Baerlocher (1997).J. Appl. Cryst.30, 985–995] was originally developed to solve zeolite structures from X-ray powder diffraction data. It uses zeolite-specific chemical information (three-dimensional 4-connected framework structure with known bond distances and angles) to supplement the diffraction data. In this way, it is possible to compensate, at least in part, for the ambiguity of the reflection intensities resulting from reflection overlap, and the program has proven to be quite successful. Recently, advances in electron microscopy have led to the development of automated diffraction tomography (ADT) and rotation electron diffraction (R…

Diffractionzeolites02 engineering and technology010402 general chemistry01 natural sciencesGeneral Biochemistry Genetics and Molecular Biologylaw.inventionautomated diffraction tomography; computer programs; rotation electron diffraction; structure solution; zeolitesDiffraction tomographyOpticslawstructure solutionautomated diffraction tomographyrotation electron diffractionbusiness.industryChemistryScattering021001 nanoscience & nanotechnologycomputer programs0104 chemical sciencesElectron diffractionDirect methodsCrystalliteElectron microscope0210 nano-technologybusinessPowder diffractionJOURNAL OF APPLIED CRYSTALLOGRAPHY
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Application of delta recycling to electron automated diffraction tomography data from inorganic crystalline nanovolumes

2013

δ Recycling is a simple procedure for directly extracting phase information from Patterson-type functions [Rius (2012). Acta Cryst. A68, 399-400]. This new phasing method has a clear theoretical basis and was developed with ideal single-crystal X-ray diffraction data. On the other hand, introduction of the automated diffraction tomography (ADT) technique has represented a significant advance in electron diffraction data collection [Kolb et al. (2007). Ultramicroscopy, 107, 507-513]. When combined with precession electron diffraction, it delivers quasi-kinematical intensity data even for complex inorganic compounds, so that single-crystal diffraction data of nanometric volumes are now availa…

Diffraction[delta] recycling; direct methods; structure solution; electron diffraction; automated diffraction tomography; nano electron diffraction; precession electron diffraction; nanocrystals.Reflection high-energy electron diffractionMaterials scienceGas electron diffractionAnalytical chemistrydirect methodsDiffraction tomographyprecession electron diffractionElectron diffractionnanocrystalsStructural BiologyDirect methodsstructure solutionautomated diffraction tomographynano electron diffractionPrecession electron diffractionelectron diffractionElectron backscatter diffraction[delta] recycling
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