Interpretation of X-Ray Powder Diffraction Patterns(Lipson, H; Steeple, H)

X-Ray Powder Diffraction Metrics

To compare sample data from x-ray diffraction a suitable metric is developed to evaluate the similarity (or dissimilarity) between samples and to compare it to a references. The methodology focuses on the d-lines and uses the intensity measurements indirectly in the algorithm. The resulting d-line distribution and summary statistics of the differences is used to establish whether a true differe...

Effect of H on the crystalline and magnetic structures of the YCo3-H„D... system. II. YCo3-H„D...x from x-ray and neutron powder diffraction

The crystalline and magnetic structures of the YCo3-H D system have been investigated by means of x-ray and neutron diffraction with the objective of understanding the complex magnetic changes that are observed in this system as hydrogen is added. Synchrotron x-ray diffraction XRD patterns were first refined to yield the lattice parameters and coordination of Y and Co atoms in the metal and two...

Two-dimensional X-ray powder diffraction

X-ray powder diffraction on proteins

Macromolecular structures are traditionally determined by means of single crystal X ray diffraction from protein crystals of micrometer dimensions. Nevertheless, the growth of good quality single crystals can be very difficult or even impossible, especially in cases of large proteins, membrane proteins or protein complexes. Modern developments of X-ray powder diffraction have allowed the struct...

Accurate H-atom parameters from X-ray diffraction data

The difficulties in defining the positions and thermal parameters for hydrogen atoms using X-ray diffraction data alone are discussed.