A Showcase of Using the Partial-Structure R1 to Assemble Small-Molecule Crystal Structures
arXiv:2607.13836
The paper demonstrates how the partial-structure R1 (pR1) method can be used to assemble small‑molecule crystal structures by orienting and placing fragments, especially handling heavy‑atom fragments and using residual reflection intensities for light‑atom fragments.
Abstract
Using a few concrete examples this paper has demonstrated a few observations on using the partial-structure R1 (pR1) to assemble small-molecule crystal structures. (1) Assembling can start with orienting and/or placing large fragments or small fragments containing heavy atom(s). (2) It is handy to attach a fragment to a partial model as only the orientation needs to be optimized. (3) In a structure containing heavy atoms it is impossible to directly calculate the orientations of a light-atom-only fragment. Instead, it is necessary to use residual reflection intensities in which the contribution of the partial model containing all heavy atoms is deducted away. These observations indicate that pR1 is a useful tool for solving some small-molecule crystal structures.
10 pages, 2 figures