应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 材料区 » 晶体 » 晶体解析 » 【求助】晶体精修--溶剂分子有问题，麻烦高手来帮帮忙！
41/1返回列表
查看: 759  |  回复: 3
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看

basten3753

铜虫 (小有名气)

[交流] 【求助】晶体精修--溶剂分子有问题，麻烦高手来帮帮忙！

哪位高手帮帮忙，编辑要求精修，感激不尽！下面是意见：
165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          2

The two atoms concerned are the Cl-atoms of the solvent.  You can see this in the CIF coordinates list.  The problem is that apparently you forgot an
AFIX 0 after the preceding H-atom,
so the Cl atoms are riding on C3. WIth this included, the Cl-atoms moved a lot and R dropped to 0.067, so unfortunately the structure had not converged before the mistake occurred.  So a correct refinement is required.

A structure with an R-factor > 0.070 is not really acceptable unless there are special circumstances, which must be documented.  There are no such remarks in exptl_refinement.  However, examination of an ORTEP view and the CIF U's shows that the solvent atoms have hugely elongated ellipsoids, suggesting untreated disorder.  In addition, the C-Cl distances are about 1.54, which is WAY too short, and the angle is quite large.  The disorder should be modelled by splitting the positions of the Cl and C atoms to give two reverse orientations of the solvent molecule.  Refinement of this model should give a much reduced R factor and lower residual electron density.  An extinction correction might also be required.  A test refinement like this gave R = 0.053 with residual electron density down to 0.26.  No restraints were used, but the dimensions of the solvent were much better.

哪位高手了解的能留个邮箱帮个忙，谢谢！
回复此楼

» 猜你喜欢

» 本主题相关商家推荐: (我也要在这里推广)

» 本主题相关价值贴推荐，对您同样有帮助:

» 抢金币啦！回帖就可以得到:

查看全部散金贴
1楼 2011-02-12 19:25:06
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

basten3753

铜虫 (小有名气)
帝夫: 感谢您的回复！节日快乐~~ 2011-02-17 22:01:37
自己顶一下
回复此楼
3楼2011-02-13 12:43:39
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

454106649

木虫 (著名写手)

~~

★
basten3753(金币+100): 非常感谢您的帮助！ 2011-02-17 10:58:18
帝夫(金币+1): 感谢您的回复！节日快乐~~ 2011-02-17 22:01:41
454106649@qq.com
赞一下(1人) 回复此楼
4楼2011-02-14 17:37:47
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
简单回复
tsdxwwdz8882楼
2011-02-12 20:07   回复  
帝夫: 感谢您的回复！节日快乐~~ 2011-02-17 22:01:32
相关版块跳转 我要订阅楼主 basten3753 的主题更新
41/1返回列表
普通表情 龙 兔 虎 猫 高级回复 (可上传附件)
信息提示
关闭
请填处理意见
关闭