Visualization and characterization of non-covalent networks in molecular crystals: automated assignment of graph-set descriptors for asymmetric molecules.
Visualization and characterization of non-covalent networks in molecular crystals: automated assignment of graph-set descriptors for asymmetric molecules.
复制标题
分子晶体中非共价网络的可视化和表征：不对称分子的图集描述符的自动分配。
DOI：
10.1107/s0108768199006497
复制
发表时间：
1999
期刊：
影响因子：
--
通讯作者：
F. Allen
中科院分区：
文献类型：
--
作者：
W. Motherwell;G. P. Shields;F. Allen
基于连接原子的概念，即那些被认为与晶体化学单元中每个独特分子或离子接触的原子，已经开发出一种在结晶状态下可视化分子间网络（例如，氢键网络）的方法（CCU）。可以实现使用这些主要链路中的每一个的结构的扩展，使得能够生成和研究扩展网络。已经开发了算法，用于自动分配图形集符号的模式高达第二级，即那些涉及一个或两个晶体学上独立的非共价键，在没有内部晶体对称性的独特的分子的CCU。可以通过突出显示构成图案的原子和键来显示自身、环、链和离散的图案。这些方法已在剑桥结构数据库程序PLUTO中实现。
A method of visualizing intermolecular networks (for example, hydrogen-bonded networks) in the crystalline state has been developed, based on the concept of link atoms, i.e. those atoms deemed to be in contact with each unique molecule or ion in the crystal chemical unit (CCU). Extension of a structure using each of these primary links can be achieved, enabling the generation and investigation of extended networks. Algorithms have been developed for the automatic assignment of graph-set notation for patterns up to second level, i.e. those involving one or two crystallographically independent non-covalent bonds, in the absence of internal crystallographic symmetry in the unique molecules of the CCU. The self, ring, chain and discrete motifs may be displayed by highlighting the atoms and bonds comprising the pattern. These methodologies have been implemented in the Cambridge Structural Database program PLUTO.