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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal crystal...
Crystallographic Point Groups01:29

Crystallographic Point Groups

Crystallographic point groups represent the various symmetry operations that can occur within crystals. They are unique in that at least one point will always remain unchanged during these actions. For instance, consider the triclinic system. This system, devoid of any axis or plane of symmetry, aligns with the C1 and Ci point groups.where Cᵢ is characterized solely by a center of inversion.Contrastingly, the monoclinic system introduces an element of symmetry. This system with one plane and...
Law of Rational Indices01:29

Law of Rational Indices

The Law of rational indices is a fundamental principle in the field of crystallography. According to this law, the intercepts of a crystal face along the crystallographic axes (the three-dimensional axes along which a crystal is measured) can be expressed as either equivalent to the unit intercepts (a, b, c) or simple whole number multiples of them. These multiples are typically denoted as na, n'b, and n''c, where n, n', and n'' are simple whole numbers.To illustrate, consider a crystal with...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

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Crystallization and Structural Determination of an Enzyme:Substrate Complex by Serial Crystallography in a Versatile Microfluidic Chip
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On R factors for dynamic structure crystallography.

Philip Coppens1, Radosław Kamiński, Mette S Schmøkel

  • 1Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, NY 14260-3000, USA. coppens@buffalo.edu

Acta Crystallographica. Section A, Foundations of Crystallography
|August 20, 2010
PubMed
Summary
This summary is machine-generated.

This study introduces new agreement factors for analyzing rapid crystal changes. These factors improve sensitivity to short-lived metastable species by comparing intensity changes after perturbation.

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Area of Science:

  • Crystallography
  • Materials Science
  • Chemical Physics

Background:

  • Studying dynamic changes in crystals is crucial for understanding materials.
  • Metastable species in crystals can have very short lifetimes (microseconds or less).
  • Existing refinement methods may lack sensitivity to these rapid, transient states.

Purpose of the Study:

  • To develop and discuss new agreement factors for crystallographic refinements.
  • To enhance the analysis of dynamic changes in crystals, particularly those involving short-lived species.
  • To compare the proposed factors with traditional R factors used in static crystallography.

Main Methods:

  • Focusing on changes in measured intensities before and after external perturbation.
  • Calculating agreement factors based on the ratios of these intensities.
  • Comparing the efficacy of these new factors against established R factors.

Main Results:

  • Refinements are most sensitive when based on intensity changes induced by perturbations.
  • The proposed agreement factors offer a more suitable measure for dynamic crystallographic studies.
  • These factors provide a better assessment of structural changes involving transient species.

Conclusions:

  • The newly proposed agreement factors are essential for accurate crystallographic refinements of dynamic processes.
  • These factors improve the ability to study short-lived metastable species in crystalline materials.
  • This work offers a more robust approach to analyzing time-resolved crystallographic data.