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novayeyu

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[交流] 【求助】请教进行checkCIF/PLATON时，这样的A类错误怎么处理，请高手指点一二

在进行checkCIF/PLATON 时，第一次碰见这种A类错误，怎么处理的哈，。
崩溃中，。
PLAT731_ALERT_1_A Bond Calc  2.9343(19), Rep 2.9340(2) ......    9.50 su-Ra
BA1  -O1    1.555  13.566                #       1
PLAT731
________________________________________
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 unit-cell 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 unit-cells.
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.

没有加任何指令，出现上述情况，而且不是在加氢后出现的，请高手指点一二。

[ Last edited by novayeyu on 2010-11-30 at 19:35 ]

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