The discovery of new gigantic molecules formed by self-assembly using single crystal X-ray crystallography is a challenging endeavor as it combines two contingent events; first is the formation of a new molecule, and second its crystallization. Herein, we constructed a workflow that can be followed manually or by a robot to probe the envelope of both events and employed it in the chemical space of a new polyoxometalate cluster, namely Na6[Mo120Ce6O366H12(H2O)78]·200H2O (1) which has a trigonal-ring type architecture (yield 4.3% based on Mo). This compound features a dodecameric ring with an inner diameter of 17 Å and an outer of 31 Å and the synthesis and crystallization was probed using an active machine-learning algorithm developed by us to explore the crystallization space and compare it to human experimenters. The algorithm covers ca. 9 times more space versus random and ca. 6 times more than humans and increases prediction accuracy to 82.4±0.7% over 77.1±0.9% from humans.
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