Download Organic Crystal Engineering by Edward R. T. Tiekink, Jagadese Vittal, Michael Zaworotko PDF

By Edward R. T. Tiekink, Jagadese Vittal, Michael Zaworotko

Natural Crystal Engineering offers experiences of issues in natural crystal engineering that would be of curiosity to all researchers in molecular solid-state chemistry. Specialist studies written by means of the world over well-known researchers, drawn from either academia and undefined, disguise issues together with crystal constitution prediction beneficial properties, polymorphism, reactions within the solid-state, designing new arrays and delineating favourite intermolecular forces for very important natural molecules.

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Each substructure that is found is then examined for the specified connections (Step 2), and each connection that is found is searched for the next specified substructure (Step 3). Each of these steps may provide numerous hits, and all hits are examined to ensure that the search is exhaustive. In a final step (Step 4), a check is made for remaining connections between substructures that have already been found to be connected. This latter step contributes significantly to the speed of the algorithm since it means that a substructure making multiple connections does not necessarily require an extensive substructure search for each connection.

An effective procedure usually involves initial clustering into a small group of distinctly different clusters, which can then be sub-clustered to reveal more subtle differences. The clustering procedure is particularly effective for identifying outliers (and therefore provides an excellent way to identify erroneous CSD entries), but chemical and crystallographic knowledge must be applied to distinguish unusual and possibly interesting structures from questionable structures that have been poorly determined.

For entries containing more than one molecule or entries where the specified functional groups are found more than once, matching must be applied to every possible combination. For chloro/methyl interchange, the final result from the November 2004 release of the CSD 20 Organic Crystal Engineering was 1331 matching pairs, of which approximately 25% were found to be isostructural. According to the initial literature report [35], there are definite plans to integrate the GRX procedure into the distributed CSD system.

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