AI 中文总结
展示利用部分结构R1组装小分子晶体结构，介绍从定位放置碎片开始组装、连接碎片到部分模型及处理含重原子结构中轻原子碎片方向的方法，表明pR１是解决小分子晶体结构的有用工具。
AI 中文摘要
本文通过几个具体例子展示了关于使用部分结构R1（pR1）组装小分子晶体结构的一些观察结果。组装可以从定位和/或放置大碎片或含重原子的小碎片开始；将碎片连接到部分模型很方便，只需优化方向；在含重原子的结构中，无法直接计算仅含轻原子碎片的方向，需用扣除所有重原子部分模型贡献后的残余反射强度。这些观察表明pR1是解决一些小分子晶体结构的有用工具。
英文摘要
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.
Comments10 pages, 2 figures
