Dynamical scattering and electron crystallography--Ab initio structure analysis of copper perbromophthalocyanine
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Updated: Oct 23, 2026

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Published on: June 8, 2016
D L Dorset1, W F Tivol, J N Turner
1Electron Diffraction Department, Medical Foundation of Buffalo, Inc., New York 14203.
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.
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