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icyiceberg

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[求助] 请问高氯酸根的无序问题怎么解决？

我的单晶质量不是很好，但是感觉数据也能接受，里边的高氯酸根有无序问题，check后居然是ClO5，还有一个溶剂分子很能确定，请高手支招，帮忙，急用数据！！！

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晶体解析_无序专题

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1楼2011-12-02 19:41:04

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ww6174

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【答案】应助回帖

icyiceberg(金币+3): 谢谢，真的很感谢 2011-12-04 19:58:54

五种高氯酸无序
类型1

One of the two perchlorates was found to be disordered: a model in which one oxygen atom islocated on an apex while two sets of three oxygen atoms are disordered and located along the chlorine and apex oxygen.

类型2

The cations lie onmirror planes, as do the perchlorate anions, one of which is disordered (modeled as 45 : 5% over two sites on the mirror plane), and the uncoordinated ethanol solvate molecules.

类型3

The uncoordinated perchloratewasmodelled as rotationally disordered about oneCl–Obond, the other three oxygen atom site occupancies reﬁning to 0.753(9) and complement.

类型4

There is one disordered perchlorate anion in 1. The O(7), O(8) and O(9) oxygen atoms, bonded to Cl(2), were each split into two fragments (O(7)/O(7’), O(8)/O(8’), O(9)/O(9’)) and were reﬁned. This reﬁnement led to a 0.87 : 0.13 ratio in occupancy over two positions for O(7) and O(8) and a 0.60 : 0.40 ratio in occupancy over two positions for O(9). The O(10) atom was split into three
fragments (O(10)/O(10’)/O(10’’)), with reﬁnement leading to a 0.55 : 0.27 : 0.18 ratio in occupancy over three positions.

类型5

For 3, one perchlorate moiety is grossly disordered about a position of 3(-)(S6) point symmetry and was modelled as a single molecule with a tightly restrained geometry and site occupancies suitable
to sum to one molecule in total.