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14444271213
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note
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The resolution of the diffraction experiment is defined by d = λ/2sin θ, where θ is the scattering angle and λ is the wavelength of the radiation.
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13
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14444268633
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A. Darovsky, R. Bolotovsky, V. Kezerashvili, P. Coppens, Acta Crystallogr. Sect. A 52, C-547 (1996); M. Carducci, R. Bolotovsky, P. Coppens, ibid., p. C-342.
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14444276625
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A. Darovsky, R. Bolotovsky, V. Kezerashvili, P. Coppens, Acta Crystallogr. Sect. A 52, C-547 (1996); M. Carducci, R. Bolotovsky, P. Coppens, ibid., p. C-342.
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Acta Crystallogr. Sect. A
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Carducci, M.1
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Coppens, P.3
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15
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14444281883
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note
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DL-Proline, the racemic mixture of the naturally occurring amino acid praline, crystallizes as a monohydrate in an orthorhombic cell. The space group symmetry is Pbca, and the unit cell is defined by the lattice constant vectors of length a = 5.253(3) Å, b = 11.987(5) Å, and c = 19.864(10) Å. (The numbers in parentheses refer to errors in the last digit.)
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20
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14444275665
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note
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It is an ab initio molecular orbital calculation at the Hartree-Fock level of approximation based on the use of Gaussian basis functions. The 6-311 + +G(3df,3pd) is a triple-zeta basis set and includes diffuse and high-angular momentum functions. This is the most extended standard basis set available in the Gaussian program system.
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24
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0002883924
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R. Bolotovsky, M. A. White, A. Darovsky, P. Coppens, J. Appl. Crystallogr. 28, 86 (1995).
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Bolotovsky, R.1
White, M.A.2
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25
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2642658864
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University of Freiburg, Freiburg, Germany
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E. Keller, SCHAKAL88: User manual (University of Freiburg, Freiburg, Germany, 1988).
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(1988)
SCHAKAL88: User Manual
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Keller, E.1
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26
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14444267946
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note
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Funded by the Bundesminister für Bildung, Wissenschaft, Forschung und Technologie, Bonn, Germany (grant 05 647KEA1), and by the Fonds der Chemischen Industrie, Frankfurt, Germany. We thank B. Dittrich for preparing crystals suitable for the experiment.
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