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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >C_6H_4S_2AsCl: description and interpretation of an incommensurately modulated molecular crystal structure
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C_6H_4S_2AsCl: description and interpretation of an incommensurately modulated molecular crystal structure

机译：C_6H_4S_2AsCl：描述和解释不当调节的分子晶体结构

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摘要

Crystals of 2-chloro-benzo-1,3,2-dithiarsole have a strongly modulated structure that can be solved and refined with relative ease in a P1, Z' = 17 approximate supercell but that is better described as incommensurate. Two conventional refinements (different superstructure approximations that differ in the placement of their crystallographic inversion centers) and a (3 + 1)-dimensional superspace refinement are all nearly equally successful, at least as measured by the usual agreement factors; the data integration, however, shows that the incommensurate description is preferable. The overall packing is determined by the stacking of the aromatic rings and probably by the segregation of As and Cl atoms to give short As... Cl contacts. A refinement of the average (Z' = 1) structure shows that there are two basic orientations of the C_6S_2 plane, but that those orientations must be correlated in several directions to avoid impossibly short intermolecular contacts. Along the modulation vector q the orientation of the C_6S_2 plane varies smoothly, but q is not a direction in which the molecules are in contact. Along the directions in which the molecules are in contact the orientation of the C_6S_2 plane alternates; there are also positional shifts. The single modulation q relieves packing problems in several different directions well enough that crystals that diffract well can be grown.
机译：2-氯-苯并-1,3,2-二噻唑的晶体具有很强的调制结构，可以在P1中轻松解离和提纯，Z'= 17近似的超级电池，但最好将其描述为不相称的。至少通过常规的协议因素来衡量，两种常规的改进（不同的上部结构近似，其晶体学反转中心的位置不同）和（3 +1）维的超空间改进都几乎同样成功。然而，数据集成表明，不恰当的描述是可取的。整体堆积是由芳环的堆积决定的，并且可能由As和Cl原子的偏析来决定，以产生短的As ... Cl接触。平均（Z'= 1）结构的细化表明C_6S_2平面有两个基本方向，但是必须在几个方向上关联这些方向，以避免不可能的分子间短接触。沿着调制向量q的C_6S_2平面的方向平滑变化，但是q不是分子接触的方向。沿着分子接触的方向，C_6S_2平面的方向交替;也有位置变化。单一调制q可以很好地缓解几个不同方向的堆积问题，从而可以生长出衍射良好的晶体。

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