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cond-mat.mtrl-sci2024
Case Studies of Using the Partial-Structure R1 and the Single-Atom R1 to Assemble Small-Molecule Crystal Structures
Xiaodong Zhang
This paper demonstrates how pre-knowledge of a crystal structure, including the constituent fragments, the atomic connectivity, and the approximate bond lengths, etc., can be utili…
cond-mat.mtrl-sci2024
Using Partial Structure R1 to Determine Small-Molecule Crystal Structures at the Lowest Resolution Limits
Xiaodong Zhang
This paper explores the lowest data resolution at which the partial structure R1 (pR1) method can determine a small-molecule crystal structure. Three specific structures have been…