Dynamical scattering and electron crystallography--Ab initio structure analysis of copper perbromophthalocyanine.
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.
Dorset
D L
DL
Electron Diffraction Department, Medical Foundation of Buffalo, Inc., New York 14203.
Tivol
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WF
Turner
J N
JN
D003461:Crystallography; D004583:Electrons; D005583:Fourier Analysis; D007211:Indoles / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D012542:Scattering, Radiation
D007211:Indoles; D009942:Organometallic Compounds; C077767:copper perbromophthalocyanine