Data Quality
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Modern Diffractometers & Modern Models
In-house diffractometers and synchrotron beamlines provide extremely high-intensity primary beams, with detectors becoming faster, larger, and more widely available. The question arises as to whether automation will lead to a situation where datasets are directly forwarded to repositories, carrying the associated risk of creating “damaged” database entries.
Read MoreFrom too good to impossible experiments on large scale facilities
The intensity of synchrotrons or free-electron lasers is unprecedented and the exact positions of atomic nuclei are referenced against data obtained from neutron sources. However, there has been significant progress in both the home lab instruments and the methods for modelling. As a result, many experiments that would have required a large-scale facility just a few years ago…
Read MoreCorrelations in Multipole Refinements
The Hansen-Coppens Multipole Model partitions the electron density into three components – core density, spherical valence density and aspherical valence density.
Read MoreFrom Frames to Intensity Data
Data collection on single crystals starts with recording raw diffraction images (data frames). These ‘raw’ data frames have usually already been corrected for spatial distortions and non-uniformities of the detector response.
Read MoreData Quality
Crystallography has established a de-facto, well-understood, level of quality in its data over many decades. This is largely based on a long history of standardised instrumentation
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