Elsevier

Ultramicroscopy

Volume 38, Issue 1, October 1991, Pages 41-45
Ultramicroscopy

Electron crystallography at atomic resolution: ab initio structure analysis of copper perchlorophthalocyanine

https://doi.org/10.1016/0304-3991(91)90107-HGet rights and content

Abstract

High-voltage (1200 kV) electron diffraction intensities from ∼ 100 Å thick crystals of copper perchlorophthalocyanine are used to determine the molecular packing at atomic resolution, thus greatly exceeding the structure detail observed by electron microscopy. Initial crystallographic phases were determined by direct methods often used in X-ray crystallography, i.e., locating the positions of heavy (Cl and Cu) atoms in the structure. All other atom positions were found in subsequent Fourier refinement (final R = 0.28). Calculated bond distances and angles are similar to those found in the earlier X-ray crystal structure of the unchlorinated parent compound.

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Cited by (25)

  • Electron crystallography of organic materials

    2007, Ultramicroscopy
    Citation Excerpt :

    It is also possible to solve the structure of the perchloro- compound by direct methods using electron diffraction data collected e.g. on a 1200 kV electron microscope. Initially symbolic addition was used [51] but later the tangent formula was effective using the small basis set derived from this initial start [52]. Maximum entropy and likelihood was also found to be effective for determining the perchloro- structure, as shown below.

  • Electron Crystallography of Organic Molecules

    1994, Advances in Electronics and Electron Physics
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