Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination

With de, G. and Harkema, S. and Feil, D. (1976) Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 32 (12). pp. 3178-3185. ISSN 0567-7408

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Abstract:	The crystal structure and electronic charge distribution of pyrazine (1,4-diazabenzene) has been determined at 184 K by X-ray methods. The structural results of Wheatley [Acta Cryst. (1957), 10, 182-187] have been confirmed. A clear indication of bonding effects is obtained. Neither positional and thermal parameters nor difference-Fourier maps are affected by extinction. The effect of thermal diffuse scattering (TDS) on positional parameters is also negligible. However, after correction for TDS, thermal parameters increase significantly. The difference-Fourier map is influenced by TDS as well as the inclusion of high-order Fourier terms.
Item Type:	Article
Copyright:	© 1976 International Union of Crystallography
Research Group:	Computational Chemistry
Link to this item:	http://purl.utwente.nl/publications/59136
Official URL:	http://dx.doi.org/10.1107/S0567740876009904
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