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Related Concept Videos

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...
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...
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...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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...
Crystal Density01:19

Crystal Density

The crystal lattice structure of a material allows us to determine how many molecules exist in its unit cell. With this information, alongside the unit-cell parameters - three distance parameters (a, b, c) and three angular parameters (α, β, γ).Density (ρ) = (Z × M) / (a × b × c × NA)where:Z is the number of formula units per unit cellM is the molar mass of the substancea, b, and c are the edge lengths of the unit cellNA is Avogadro’s numberFor a simple cubic lattice, atoms are located only at...

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Optimization of Crystal Growth for Neutron Macromolecular Crystallography
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Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

Nexus, crystallographic computing all around the world.

Lachlan Michael David Cranswick1, William Bisson, Jeremy Karl Cockcroft

  • 1National Research Council of Canada, Chalk River Laboratories, Chalk River, Ontario K0J 1P0, Canada. lachlan.cranswick@nrc.gc.ca

Acta Crystallographica. Section A, Foundations of Crystallography
|December 25, 2007
PubMed
Summary

Crystallographic Nexus CD-ROMs provide free crystallographic software to researchers with limited internet access. Updates ensure continued utility for single-crystal and powder diffraction analysis.

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Optimization of Crystal Growth for Neutron Macromolecular Crystallography
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The Automated Crystallography Pipelines at the EMBL HTX Facility in Grenoble

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Science

Background:

  • The Crystallographic Nexus CD-ROM initiative began in 1996, distributing free crystallographic software.
  • The primary goal is to support crystallographers facing challenges with inadequate internet connectivity.
  • The International Union of Crystallography (IUCr) funds regular updates to the CD-ROM content.

Purpose of the Study:

  • To assess the continued relevance and utility of the Crystallographic Nexus CD-ROM.
  • To inform about the distribution of the latest IUCr-funded CD-ROM update.

Main Methods:

  • Distribution of Crystallographic Nexus CD-ROMs containing free crystallographic software.
  • Collection of feedback from current CD-ROM recipients.
  • Production of updated CD-ROMs by the CCP14 project for conference distribution.

Main Results:

  • Recipient feedback indicates the CD-ROM remains a useful resource.
  • The latest IUCr-funded CD-ROM is being produced for distribution at major crystallography conferences (ECM 2007, AsCA 2007).

Conclusions:

  • The Crystallographic Nexus CD-ROM continues to be a valuable tool for the crystallography community.
  • The initiative effectively bridges the digital divide for researchers needing access to essential crystallographic software.