Advanced x-ray crystallography by Angelo Gavezzotti (auth.), Kari Rissanen (eds.)

By Angelo Gavezzotti (auth.), Kari Rissanen (eds.)

Computational experiences of Crystal constitution and Bonding, through Angelo Gavezzotti Cryo-Crystallography: Diffraction at Low Temperature and extra, by means of Piero Macchi High-Pressure Crystallography, by way of Malcolm I. McMahon Chemical X-Ray Photodiffraction: ideas, Examples, and views, via Panče Naumov Powder Diffraction Crystallography of Molecular Solids, by means of Kenneth D. M. Harris

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Sheldrick GM (2008) Acta Cryst A64:112 7. Sasak D, McCusker LB, Zandomeneghi G, Meier BH, Blaser D, Boese R, Schweizer WB, Gilmour R, Dunitz JD (2010) Angew Chem Int Ed 49:4503 8. Harris KDM, Cheung EY (2004) Chem Soc Rev 33:526 9. Dunitz JD (1995) X-ray analysis and the structure of organic molecules. Verlag Helevetica Chimica Acta, Basel 10. Glusker JP, Trueblood KN (1985) Crystal structure analysis, a primer. Oxford University Press, Oxford 11. Gavezzotti A (2007) Molecular aggregation. Oxford University Press, Oxford, Chapter 5 12.

And yet, appropriately designed molecular simulation is, for example, the only access to molecular aspects of chemical evolution involved in crystal nucleation and growth. The simulation of pure crystals at room temperature shows little, except a validation of the force field if the structure is not distorted in the run, and perhaps a picture of molecular average displacements that can be related to librational tensors. Phase changes are obviously more interesting. Generally speaking, the simulation of melting is easy because, as temperature increases and density decreases, 26 A.

59. 60. 61. 62. 63. 64. 1007/128_2011_207 # Springer-Verlag Berlin Heidelberg 2011 Published online: 17 September 2011 Cryo-Crystallography: Diffraction at Low Temperature and More Piero Macchi Abstract This chapter comments on the motivations and the methods of crystallographic studies at low temperature. Cry-crystallography is a brunch of Crystallography, a science that is too often confused with a technique. On the other hand, the scientific background to study crystal phases at low temperature is here provided, together with a survey of many possible techniques that provide complementary or supplementary information.

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