Abstract
Electron diffraction intensity data were collected at 1200 kV from thin epitaxially oriented crystals of copper perbromophthalocyanine (C32Br16CuN8) in a projection down molecular columns. Measured cell constants for the projection with cmm symmetry are d100 = 17.88 (9), b = 26.46 (15) A. The structure was determined by Fourier refinement after three heavy-atom positions were identified in an initial potential map. In addition to the copper and halogens, all light-atom positions were found. Although the final R value for all data is 0.41, n-beam dynamical calculations for crystal thicknesses corresponding to the estimated sample dimension account for the observed amplitudes that deviate most from their kinematical values.
Keywords
CopperAb initioScatteringAtom (system on chip)Electron diffractionDiffractionCrystallographyCrystal structureProjection (relational algebra)ElectronFourier transformHalogenMolecular physicsAtomic physicsChemistryPhysicsOpticsQuantum mechanicsMathematics
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Publication Info
- Year
- 1992
- Type
- article
- Volume
- 48
- Issue
- 4
- Pages
- 562-568
- Citations
- 27
- Access
- Closed
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Cite This
Douglas L. Dorset,
William F. Tivol,
J. N. Turner
(1992).
Dynamical scattering and electron crystallography - ab initio structure analysis of copper perbromophthalocyanine.
Acta Crystallographica Section A Foundations of Crystallography
, 48
(4)
, 562-568.
https://doi.org/10.1107/s010876739200206x
Identifiers
- DOI
- 10.1107/s010876739200206x