| 查看: 702 | 回复: 0 | |||
[交流]
关于squeeze的应用
|
|
PLATON checks show that there is a large void of some 1472 cubic Angstroms in this structure. This is never mentioned by the authors in the text but at the end of the CIF we see the entries:- loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.530 -0.030 0.482 1472 192 ' ' which shows that SQUEEZE was used by the authors We should be told in the text that SQUEEZE was used to remove the contributions of disordered solvent The contribution of any disordered solvent removed by the SQUEEZE process should be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table 1 and in the CIF. This should now be done. The response from the authors makes no sense and the above material is still in the CIF. This shows that SQUEEZE removed the contributions of some 192 electrons from the unit cell or 192/8 = 24 electrons from the asymmetric unit of this C2/m space group. As the authors must surely know what solvent was used to grow crystals of compound 2, presumably these 29 electrons correspond with disordered solvent in the asymmetric unit - and as stated previously (and ignored) the contribution of any disordered solvent removed by the SQUEEZE process should be included in the overall formula, formula weight, density, F(000), etc., calculations reported in Table 1 and in the CIF. This should now be done. 这是审稿人的问题，我不明白是什么意思，各位大侠们能不能告诉我呢？我应该怎么做 [ Last edited by lhjxgy on 2011-7-1 at 09:47 ] |
回复此楼» 猜你喜欢
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
无机化学论文润色/翻译怎么收费?
已经有56人回复
-
理论计算合作
已经有0人回复
-
求高校合作
已经有1人回复
-
27级无机化学申博自荐
已经有2人回复
-
Chemdraw免费软件
已经有0人回复
-
单晶结构解析，各类疑难晶体数据处理和答疑
已经有38人回复
-
这个水相反应有没有催化剂促进发生
已经有4人回复
-
Mn Me3TACN
已经有5人回复
找到一些相关的精华帖子，希望有用哦~
写了一个关于无线传感器方面的文章，投计算机应用与软件被拒，怎么办？
已经有14人回复
- 分享三篇纳米氧化铁合成及应用的最新文献（新增EES综述一篇）
已经有383人回复
- 关于举办“第四届全国应用地球化学学术会议”通知（一号）
已经有6人回复
- 急求助：在platon中使用Squeeze为何不产生sqf文件？
已经有4人回复
- squeeze？
已经有10人回复
- 请教高手PLATON-SQUEEZE程序的一点小问题
已经有6人回复
- 【求助】platon 做squeeze后,如何在cif文件中加指令消除A类错误？
已经有4人回复
- 【求助】晶体数据squeeze的问题
已经有7人回复
- 【请教】Squeeze使用
已经有8人回复
- 【请教】用SQUEEZE计算溶剂分子的个数，是根据VOID的电子峰的总数来判断吗？
已经有3人回复
- 【请教】如何用PLATON SQUEEZE routine
已经有19人回复
- 【分享】粒子群算法和遗传算法应用与改进实验框架
已经有42人回复
- 【求助】用platon中的squeeze程序是否可以处理高度无序的溶剂分子？
已经有4人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
10