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Issue 7, 2009
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Electrostatic matching in phase IV of chloroiodomethane: a new aggregation pattern in the isostructural classes of dihalomethanes

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Abstract

The new structure of chloroiodomethane, CH2ClI, has been determined at ambient pressure and 180 K. This polymorph IV is orthorhombic, space group Pna21 with Z = 8. It is a unique symmetry among all classes of isostructural dihalomethane crystals determined so far in low-temperature or at high pressure, despite the fact that the electrostatic matching between the net charges of the molecules is a common feature to the CH2ClI phase IV and all the other dihalomethane crystals. Likewise, the exceptional arrangement of CH2ClI molecules in phase IV is governed by electrostatically attractive halogen⋯halogen and C–H⋯halogen directional interactions. Their directional character has been shown to result from the specific distribution of the electrostatic potential on the molecular surface. The formation of small voids in CH2ClI phase IV and its density (2.83 g cm−3), much lower than that of phase III (3.09 g cm−3), can be explained by the packing efficiency of the two competing patterns of the electrostatically aggregated molecules.

Graphical abstract: Electrostatic matching in phase IV of chloroiodomethane: a new aggregation pattern in the isostructural classes of dihalomethanes

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Publication details

The article was received on 14 Nov 2008, accepted on 27 Feb 2009 and first published on 25 Mar 2009


Article type: Paper
DOI: 10.1039/B820422E
Citation: CrystEngComm, 2009,11, 1391-1395
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    Electrostatic matching in phase IV of chloroiodomethane: a new aggregation pattern in the isostructural classes of dihalomethanes

    M. Podsiadło and A. Katrusiak, CrystEngComm, 2009, 11, 1391
    DOI: 10.1039/B820422E

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