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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

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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...
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X-ray Crystallography02:18

X-ray Crystallography

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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.
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Structures of Solids02:22

Structures of Solids

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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Unit Cells01:18

Unit Cells

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A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...
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X-ray Diffraction of Biological Samples01:10

X-ray Diffraction of Biological Samples

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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.
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Ionic Crystal Structures02:42

Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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Absolute structure determination using CRYSTALS.

Richard Ian Cooper1, David John Watkin1, Howard D Flack2

  • 1Chemical Crystallography Laboratory, University of Oxford, 12 Mansfield Road, Oxford, Oxfordshire OX1 3TA, England.

Acta Crystallographica. Section C, Structural Chemistry
|April 6, 2016
PubMed
Summary
This summary is machine-generated.

Absolute structure determination can be optimally performed using CRYSTALS software, eliminating the need for separate procedures. This simplifies crystal structure analysis and enhances accuracy in crystallographic studies.

Keywords:
Absolute structureCRYSTALSFlack parameterleast-squares refinement

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Area of Science:

  • Crystallography
  • Materials Science
  • Chemistry

Background:

  • Accurate crystal structure determination is crucial in various scientific disciplines.
  • Previous methods for absolute structure determination involved complex, separate procedures.
  • The CRYSTALS software package offers advanced tools for crystallographic analysis.

Purpose of the Study:

  • To investigate the efficacy of post-refinement absolute structure determination using the CRYSTALS software.
  • To demonstrate that CRYSTALS can perform optimal absolute structure determination without separate procedures.
  • To challenge the necessity of distinct 'absolute structure determination' and 'no interest in absolute structure' protocols.

Main Methods:

  • Utilized previously published crystallographic data.
  • Employed the CRYSTALS software package for analysis.
  • Performed post-refinement absolute structure determination.

Main Results:

  • Absolute structure determination was successfully and optimally achieved using CRYSTALS.
  • The analyses within CRYSTALS are sufficient for optimal absolute structure determination.
  • Separate procedures for absolute structure determination are not required when using CRYSTALS.

Conclusions:

  • CRYSTALS software provides an integrated and efficient approach to absolute structure determination.
  • The study simplifies the process of determining absolute crystal structures.
  • This finding has implications for routine crystallographic analysis and structure validation.