24小时热门版块排行榜

返回列表

当前主题已经存档。

mwwanghao

至尊木虫 (著名写手)

应助: 14 (小学生)
金币: 11207.3
散金: 687
红花: 8
帖子: 2037
在线: 810.9小时
虫号: 511621
注册: 2008-02-25
性别: GG
专业: 聚合物共混与复合材料

[交流] 求助一个a问题，一个b问题

PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?

Atoms given in a CIF should form a 'connected set', i.e. no symmetry
operations are needed to get atoms in a bonding position. A connected set of
atoms is not needed for the least squares refinement (unless hydrogen atoms
are to be added at calculated positions). Geometry listings (bonds, angles,
torsions & H-bonds) become unwieldy for non-connected atom sets.

PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 57

The average su for X-Y bonds is tested (named bond-precision). X-Y will
generally be C-C bonds, unless there are none. In the last case the su's of
the lowest element numbers are considered (excluding hydrogen). There are
three test ranges: one for structures with the largest element Z < 20, one
for the largest Z in the range 20 to 39 and one for structures with Z(max) 40
or higher (_340, _341 and _342 respectively)

应该怎么改着？请高手指点

回复此楼

» 猜你喜欢

1楼 2009-08-31 19:05:07

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

dpzhang

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 1592.4
帖子: 963
在线: 62.3小时
虫号: 167827
注册: 2006-01-15
专业: 配位化学

你好！

★ ★
mwwanghao(金币+1,VIP+0):谢谢 8-31 19:32
mwwanghao(金币+1,VIP+0):谢谢 12-29 11:01

这个B恐怕没有办法改。

赞一下(2人)

回复此楼

生活还要继续

2楼2009-08-31 19:21:29

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

xifengjin

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 217.2
散金: 200
红花: 2
帖子: 657
在线: 124.5小时
虫号: 300154
注册: 2006-11-25
专业: 有机合成

★ ★ ★ ★ ★ ★
mwwanghao(金币+2,VIP+0):多谢了 8-31 19:33
mwwanghao(金币+4,VIP+0):谢谢你 12-29 11:01

A我遇到过~……解决不了的话可以这样解释下：
Alert level A
PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?

Author Response: Not properly connected set arising from disorder of the structure.