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marise木虫 (小有名气)
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[交流]
alert c求助
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PLAT731_ALERT_1_C Bond Calc 0.82(5), Rep 0.82(2) ...... 2.50 su-Ra O5 -H5W 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.82(5), Rep 0.82(2) ...... 2.50 su-Ra O5 -H6W 1.555 1.555 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 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. 不知道怎样来解决。 |
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2楼2009-09-19 21:42:16