24小时热门版块排行榜

>论坛更新日志 (3378)
>虫友互识 (270)
>导师招生 (213)
>文献求助 (146)
>考研 (109)
>公派出国 (74)
>招聘信息布告栏 (55)
>硕博家园 (53)
>考博 (45)
>博后之家 (43)
>论文投稿 (42)
>休闲灌水 (34)
>基金申请 (22)
>教师之家 (20)
>无机非金属 (18)
>找工作 (16)

南方科技大学公共卫生及应急管理学院2026级博士研究生招生报考通知（长期有效）

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

Mr.安德森

铜虫 (初入文坛)

应助: 0 (幼儿园)
金币: 135
帖子: 31
在线: 8.9小时
虫号: 541444
注册: 2008-04-08

[交流] 如何修改这些数据？？？已有2人参与

Cl1 Cl -0.17858(6) -0.11323(5) 0.21956(4) 0.01619(11) Uani 1 2 d . . .
这是原始数据。。。。。
修改意见是The coordinates you give for the Cl atom, -0.17858(6) -0.11323(5) 0.21956(4),
lie outside the central unit cell because two of them have negative values.
It is Acta Cryst policy that the atoms whose coordinates are given should be the
atoms that are directly bonded to each other to form a strongly bonded group
(e.g., the Ca complex).  The center of this complex (in this case the Ca atom),
should have coordinates lying between 0 and 1 as is the case for the coordinates
given above.  However, the Cl atom is not part of this group, so the Cl atom
should also have coordinates that lie within the unit cell, i.e., all its
coordinates should lie between 0 and 1.  To make this change you would normally
add 1 to the x and y coordinates, but if you do that, the symmetry operations
you give in the list of hydrogen bonds will not be correct, and you will need to
redeterming what these operations are.

O3 H0A 0.819(19) . ?
O3 H0B 0.817(17).

The standard uncertainties of the next two items should be about twice as large.

这两处没有看懂，请高手帮忙解决下，谢谢！！！！

回复此楼