Prior Likelihoods and Space-Group Preferences of Solvates

For a range of organic solvents, the likelihood solvent forming solvates has been estimated using recrystallization (RS) data in Cambridge Structural Database (CSD). Although RS are viewed with caution by some crystallographers, most estimates shown to have good precision. Strong trends apparent results. example, high likelihoods found for aromatic solvents electron-withdrawing substituents and low acyclic aliphatic hydrocarbons. Results different CSD subsets, such as metalloorganic, highly correlated. The that will form is almost always higher when part mixture than it pure. two heterosolvate (i.e., both structure) can be well product normal only one structure). space-group preferences vary significantly nature cocrystallized solvent. Those nonsolvates solvent(s) from which they were crystallized. Solvents inversion centers favor solvate crystallization centrosymmetric space groups, 2-fold rotational symmetry promote groups proper axes. inclusion cyclohexane carbon tetrachloride lattice facilitate trigonal tetragonal respectively. Our results can: (a) guide selection undesired; (b) assist predicting formation, e.g., Bayesian algorithms; (c) choice crystal structure prediction; (d) suggest ways incorporation used influence groups.