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mwwanghao至尊木虫 (著名写手)
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求助一个a问题
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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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zhousm
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5楼2009-10-20 12:14:45
mwwanghao
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2楼2009-10-20 10:08:29
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
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
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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. |
3楼2009-10-20 11:50:00
mwwanghao
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4楼2009-10-20 11:55:33