Dynamical scattering and electron crystallography - ab initio structure analysis of copper perbromophthalocyanine
| Autor: | W. F. Tivol, Douglas L. Dorset, J. N. Turner |
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| Rok vydání: | 1992 |
| Předmět: |
Crystallography
Indoles Fourier Analysis Scattering Electron crystallography Ab initio chemistry.chemical_element Mineralogy Electrons Crystal structure Copper Molecular physics Projection (linear algebra) Crystal chemistry Electron diffraction Structural Biology Organometallic Compounds Scattering Radiation |
| Zdroj: | Acta Crystallographica Section A Foundations of Crystallography. 48:562-568 |
| ISSN: | 0108-7673 |
| DOI: | 10.1107/s010876739200206x |
| Popis: | Electron diffraction intensity data were collected at 1200 kV from thin epitaxically 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. |
| Databáze: | OpenAIRE |
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