Deconstruction, crystal

Grepioni, F. and Desiraju, G. R., Crystal engineering and organometallic architecture , Chem. Rev., 1998, 98, 1375. 

---

There is clearly a vast gap between a consideration of the processes by which molecules recognise one another beginning the crystal nucleation process, and an appreciation of the final effectively infinite crystal structure. Insights to the relationship between the two may be gained by the process of crystal deconstruction, illustrated schematically for a molecule of Cr(CO)6 in Figure 8.34.39... 

Crystal deconstruction is the process that leads backwards. in a reverse "aufbau process, from the structure of a molecular crystal to the component molecules or ions. Crystal deconstruction allows one to focus on the interactions that are more relevant for crystal structure cohesion. The objective of the deconstruction process is also that of learning about the factors responsible for molecular/ionic recognition and self-assembly in the solid state. Insights into crystal polymorphism can be gained by comparing the different distributions of intermolecular interactions associated with the existence of different crystal forms of the same molecular species. 

Crystal deconstruction is a logical process that allows one to "decode the crystal structure organization of a given molecular or ionic crystal by sifting out those interactions, that are relevant to supramolecular recognition and to crystal cohesion. ... 

An example of crystal deconstruction is provided by Dance s study of the packing of molecules containing PPhs peripheral groups. Dance showed that molecules with multiple PPhs ligands recurrently form one-, two-, and three-dimensional supramolecular networks, based on... 

Fig. 9 Crystal deconstruction in K2C5O5.2H2O (a) the coordination of two water molecules and four croconate dianions around the K cation in crystalline (b) the dianions are stacked in columns surrounded by the cations and the water molecules (b) the latter act as pinchers" along the columns (c). (From Refs. [37,38].)...

The Cambridge Structural Database, p. 16 Carcerands and Hemicarcerands, p. 189 Concepts in Crystal Engineering, p. 319 Crystal Deconstruction, p. 349 Crystal Structure Prediction, p. 371 Neutron Diffraction, p. 959... 

---