Bao Lipiao, Olmstead Marilyn M
School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, Hubei, China.
Department of Chemistry, University of California, Davis, CA 95616, USA.
Acta Crystallogr E Crystallogr Commun. 2017 Jul 25;73(Pt 8):1255-1258. doi: 10.1107/S2056989017010659. eCollection 2017 Jul 1.
The crystal structure determination based on 90 K data of the title imine ligand, CHClNO, revealed non-merohedral twinning with three twin domains. In our experience, this is an indication of an ordering phase transition. Consequently, the structure was redetermined with higher temperature data, and a reversible phase transition was discovered. The higher temperature phase is indeed an ordered structure. At the higher temperature, the 4-chloro-phenyl group has rotated by 7° into a crystallographic mirror plane. Warming the crystal from 90 K to 250 K changes the space group from triclinic -1, to monoclinic 2/. Diverse non-classical inter-actions are present in the crystal packing, and these are described for the phase change reported in this work. The crystal structure of the title imine ligand, measured at 100 K, has been reported on previously [Kovach (2011 ▸). , 33-38].
基于标题亚胺配体CHClNO的90 K数据进行的晶体结构测定显示，该晶体存在具有三个孪晶畴的非merohedral孪晶。根据我们的经验，这表明存在有序相变。因此，利用更高温度的数据重新测定了结构，并发现了一个可逆的相变。较高温度相确实是一种有序结构。在较高温度下，4-氯苯基旋转了7°进入一个晶体学镜面。将晶体从90 K加热到250 K会使空间群从三斜晶系-1变为单斜晶系2/。晶体堆积中存在多种非经典相互作用，本文对这些相互作用在相变中的情况进行了描述。之前已报道过在100 K下测定的标题亚胺配体的晶体结构[科瓦奇（2011▸）。，33 - 38]。
