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An alternative geometric method is based on Voronoi-Dirichlet polyhedra; see:
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27
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0001129666
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Because hydrogen is the most common atom on the periphery of organic molecules, and is known to exhibit a substantial contraction upon chemical bonding, two models were explored for H atoms: an uncontracted H atom (with orbital exponent equal to 1.0 au), and a contracted H atom with a "standard molecular" exponent of 1.24 au. The use of a contracted hydrogen atom proved to be far superior, and has been employed in all of our subsequent work, including the definition of Hirshfeld surfaces
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Wolff, S.K.1
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Spackman, M.A.6
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35
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11144241037
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Ala-Val (abbreviated AV, CSD refcode XUDVOH01), Val-Ala (VA, WIRYEB02), Ala-Ile (AI, HEGLOV), Val-Val (VV, HEGLUB), Ile-Ala (IA, AQARUF01), Ile-Val (IV, HEGMAI), Val-Ile (VI, HEGMEM) and Leu-Ser (LS, JAZBOC01). The isopropyl group of the valine residue is disordered in XUDVOH01 and HEGMEM, and for these two structures the major orientation was selected and given an occupancy of one for the purposes of our analyses
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1142298818
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51
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79952170144
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Note
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4O clusters when calculating the procrystal electron density
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58
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0003501421
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57349176087
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CSD refcodes are RAYPUD (COF-1), RAYQAK (COF-5), REZVIC (COF-102), REZVOI (COF-103), REZVUO (COF-105) and REZWAV (COF-108). Coordinates of any guest/solvent molecules were removed, and most COF crystal structures required the addition of hydrogen atoms using mercury
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S. Wan J. Guo J. Kim H. Ihee D. L. Jiang Angew. Chem., Int. Ed. 2008 47 8826 8830
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