Janner A
Theoretical Physics, FNWI, Radboud University, Heyendaalseweg 135, NL-6525 AJ Nijmegen, The Netherlands.
Acta Crystallogr A. 2010 May;66(Pt 3):301-11. doi: 10.1107/S0108767310001674. Epub 2010 Mar 26.
The aim of this paper is to relate morphological properties of single biomacromolecules based on molecular enclosing forms indexed by an appropriate form lattice to the symmetry of the crystal where the molecules are periodically packed. Similar to the way in which the 'molécule intégrante' of Haüy permitted a molecular interpretation of the law of rational indices of crystal growth forms, alternative molecular enclosing forms, indexed by a so-called packing lattice, allow one to bridge the gap between form and crystal lattices. In this first part, selected tutorial examples illustrate the validity of the approach and the crystallographic compatibility between molecular and crystal structures. In particular, integral molecular lattices are shown to imply the observed axial ratios between crystal lattice parameters, leading sometimes to surprising results, like a cubic crystal lattice with a unit cell having a trigonal molecular filling with hexagonal enclosing form.
本文的目的是基于由适当的形式晶格索引的分子包围形式,将单个生物大分子的形态学特性与分子周期性堆积所在晶体的对称性联系起来。类似于阿羽依的“完整分子”允许对晶体生长形式的有理指数定律进行分子解释的方式,由所谓的堆积晶格索引的替代分子包围形式使人们能够弥合形式晶格和晶体晶格之间的差距。在第一部分中,选定的示例说明了该方法的有效性以及分子结构与晶体结构之间的晶体学兼容性。特别是,完整的分子晶格被证明意味着观察到的晶格参数之间的轴比,有时会导致惊人的结果,例如具有一个晶胞的立方晶格,该晶胞具有三角分子填充和六边形包围形式。