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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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Crystallographic Point Groups01:29

Crystallographic Point Groups

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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...
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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.
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...
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Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

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Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
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Molecular Models02:00

Molecular Models

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Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
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Crystal Field Theory - Octahedral Complexes02:58

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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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Modeling an Enzyme Active Site using Molecular Visualization Freeware
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Programmatic conversion of crystal structures into 3D printable files using Jmol.

Vincent F Scalfani1, Antony J Williams2, Valery Tkachenko3

  • 1University Libraries, Rodgers Library for Science and Engineering, The University of Alabama, Tuscaloosa, AL 35487 USA.

Journal of Cheminformatics
|December 10, 2016
PubMed
Summary
This summary is machine-generated.

A new programmatic method converts thousands of crystal structures into 3D printable files, streamlining chemistry education and research. This Jmol 3D Print website provides open access to over 350,000 structures for 3D printing.

Keywords:
3D printingCrystallographyCrystalsDatasetJSmolJmolOpen dataVisualization

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Three-dimensional (3D) printing of crystal structures aids chemistry teaching and research.
  • Manual conversion of crystal structures to 3D printable files is inefficient.

Purpose of the Study:

  • To develop a programmatic method for converting crystal structures into 3D printable files.
  • To create a user-friendly website for accessing and generating 3D printable crystal structures.

Main Methods:

  • Programmatic conversion of over 30,000 crystal structures from Crystallographic Information File (CIF) format to VRML format using Jmol scripting.
  • Development of a searchable Jmol 3D Print website for accessing the dataset and creating custom 3D printable files.

Main Results:

  • Successfully converted over 30,000 crystal structures into 3D printable files.
  • Observed inconsistencies with co-crystallized structures, racemic mixtures, and large counterions, requiring further investigation.
  • Launched a searchable website enabling users to discover and create 3D printable crystal structures from the Crystallography Open Database (COD).

Conclusions:

  • A large dataset of 3D printable crystal structures is now accessible.
  • The Jmol 3D Print website allows convenient conversion of over 350,000 COD structures and user-submitted CIF files.
  • Openly shared data, scripts, and the website promote the use of 3D printable crystal structures in research and education.