Opds bridges (acting as a donor) and one OCW–H.A non-coordinated water molecule completes the formula with an important role in the stabilization of the structure through the formation of two OHW–H The coordination sphere is formed by four nitrogens from two phenanthroline molecules, one oxygen from a monodentate peroxodisulfate ion, and one oxygen from a water molecule. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.Ībstract The title compound is monomeric with a Zn(II) hexacoordinated center. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. All of the targets, apart from a single potentially disordered Z 0 = 2 polymorph of the drug candidate, were predicted by at least one submission. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and 'best practices' for performing CSP calculations. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. ![]() ![]() The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule.
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