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mwwanghao

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专业: 聚合物共混与复合材料

[交流] 求助一个a问题

PLAT731_ALERT_1_A Bond Calc    0.84(4), Rep  0.8400(11) ......    9.90 su-Ra
            O2 -H2    1.555 1.555

--------------------------------------------------------------------------------
PLAT731 Type_1 Test for consistency of Bond su's and Coordinate su's in CIF
--------------------------------------------------------------------------------

A large ratio of the reported and calculated bond s.u.'s is found.
The use of a DFIX instruction might cause such a warning since
calculated s.u.'s are based on reported variances only.
Note_1: su's on the unitcell dimensions are taken into account in the
calculation of expected su's. This may result in large differences
between expected and reported su's when this contribution is not included
in the reported su's, in particular for inaccurate unitcells.
Note_2: Another source for the discrepancy between calculated and
reported su's can be that the validation software has access only to
the variances of the refined parameters as opposed to the full co-variance
matrix used by e.g. SHELXL for the calculation of derived parameters
with associated su's. Constrained/restrained refinement may cause largei
co-variances.

请问怎么解决这个问题呢？多谢高手们的指点

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1楼2009-10-20 09:38:50

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

mwwanghao

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编辑的问题：
The O2-H2 distance should also be restrained to 0.84 A.
------------------------------------------------------------------------

Please let me know your response to these comments taking into account the following comments from me:
该怎么回复呢？o2是羧基上的氧原子

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2楼2009-10-20 10:08:29

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xi2004

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mwwanghao(金币+2,VIP+0):谢谢，我用的是dfix 0.84 0.001，用你这个确实没有错误了，但是键长是0.83，不是0.84啊，怎么回复编辑呢？ 10-20 11:55
mwwanghao(金币+5,VIP+0):谢谢xi老师的邮件，非常感谢 10-21 23:34
eeqeeq0002(金币+1,VIP+0):谢谢参与 10-28 09:08

0.84(4), Rep 0.8400(11) ......

用dfix 0.84 0.04 O2 H2, 然后重新修正.

你是不是用了dfix 0.8400 0.001; 按我说的改.
或者就用AFIX 3了, 不要用dfix 了.

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