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85034460081
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-1 as the 020, to index all peaks within experimental precision, giving cell dimensions a = 48.01 Å, b = 27.45 Å, and an included angle φ = 98.33°. Other schemes do almost as well. An unambiguous determination of the correct unit cell will require either more powder diffraction peaks or the diffraction pattern from an oriented sample.
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85034459235
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It was not difficult to reproduce the observed intensities. However, the large unit cell needed to reproduce the observed peak positions also requires the existence of many other unobserved diffraction peaks. Simplified descriptions of the molecule as diffuse rings and rods of charge all predicted structure factors for these peaks that were significantly above the background noise, and were therefore inconsistent with the data.
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15
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