Grell J, Bernstein J, Tinhofer G
Institute of Freshwater Ecology and Inland Fisheries, Department of Ecohydrology, Rudower Chaussee 6a, D-12489 Berlin, Germany.
Acta Crystallogr B. 1999 Dec 1;55(Pt 6):1030-1043. doi: 10.1107/s0108768199007120.
To provide a foundation for further theoretical and software development of the application of graph sets to patterns of hydrogen bonding and other intermolecular interactions a number of mathematical concepts and tools are defined, developed and demonstrated. Following a review of the basic definitions and uses of graph sets, the directional properties of hydrogen bonds are now included in the treatment. The concepts of a constructor graph and covalent distance matrix have been developed to aid in the generation of a qualitative descriptor for the straightforward, consistent and ultimately automatic (with appropriate software) definition of patterns. An additional mathematical tool, the arrowed T-labeling, has been developed to deal with situations in which pattern-forming moieties are located on crystallographic special positions. To demonstrate the utility and various features of these concepts they are applied in detail to two particular structures, polymorphic iminodiacetic acid [N-(carboxymethyl)glycine] and trans-tetraamminedinitrocobalt(III) acetate. To facilitate the application and use of graph sets many of these developments have already been incorporated into the software of the Cambridge Structural Database, as described in the accompanying paper.
为了给图集在氢键模式及其他分子间相互作用应用方面的进一步理论和软件开发奠定基础，定义、开发并展示了一些数学概念和工具。在回顾了图集的基本定义和用途之后，现在氢键的方向性属性也被纳入了处理范围。构造图和共价距离矩阵的概念已经被开发出来，以帮助生成一个定性描述符，用于直接、一致且最终自动（借助适当软件）定义模式。还开发了一种额外的数学工具——带箭头的T标记，用于处理形成模式的部分位于晶体学特殊位置的情况。为了证明这些概念的实用性和各种特征，它们被详细应用于两个特定结构，即多晶型亚氨基二乙酸[N-(羧甲基)甘氨酸]和反式四氨二硝基钴(III)乙酸盐。为了便于图集的应用和使用，如随附论文中所述，许多这些进展已经被纳入剑桥结构数据库的软件中。
