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[求助]
審稿意見，看不懂什么意思，誰給翻譯一下？
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------------------------------------------------------------------------ There are several typo's in the abstract section, and I have noted and attempted to correct these as annotations to the pdf (attached). I have the following comments. 1. I associate the space group Fddd with twinning. The I-sigma of this data looks good, and the R-int is low but the R-factor seems higher that normal. Is the structure lower symmetry and twinned? I would have collected higher angle data for this crystal. 2. The CHCl2 disorder should be handled better. I'd have split the Cl atoms into 2 parts and made sure that the bond lengths, ADP's are normal. ------------------------------------------------------------------------ There is a major problem with the data. This first shows up in the weighting scheme which was reported as w=1/[\s^2^(Fo^2^)+(0.1183P)^2^+358.2681P]. The second value of 358 is impossibly large and downweights all the weak data. When I refined it I got a values of w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+180.7258P] which is still very bad. Doing an analysis of variance in PLATON gave the following Fc/Fc(max) 0.000 0.014 0.030 0.048 0.068 0.090 0.112 0.137 0.175 0.248 1.000 Number in Group 249 248 248 248 247 247 249 248 248 247 GooF 0.845 0.934 0.933 0.988 1.008 1.018 1.028 0.923 0.949 1.078 K 0.980 1.064 1.055 0.999 1.013 1.007 1.005 1.002 0.991 1.034 Resolution(A) 0.83 0.86 0.89 0.93 0.98 1.04 1.12 1.23 1.42 1.78 12.33 Number in Group 249 248 248 248 247 248 248 247 249 247 GooF 0.656 0.613 0.631 0.651 0.711 0.774 0.890 1.118 1.369 1.677 K 1.041 1.032 1.016 0.994 0.981 0.987 0.988 1.001 1.037 1.035 Resolution Dependence for Fc/Fc(max) .LT. 0.030 Resolution(A) 0.83 0.86 0.89 0.93 0.98 1.04 1.12 1.23 1.42 1.78 12.33 Number in Group 86 67 71 54 63 48 39 31 21 17 GooF 0.707 0.675 0.757 0.774 0.687 0.938 0.797 1.135 1.400 1.892 K 0.939 0.969 0.974 1.000 0.970 0.963 1.033 1.335 1.320 2.034 The goof as a function of reolution goes from 0.656 ti 1.677 when it should be nearly constant at one. All this suggests real problems with the data especially the high angle data. Since there is minimal absorption this correction is not responsible. The referee suggests twinning may be respoinsible but this is not clear. At the very least the data needs to be integrated again (SAINT) using different parameters. If this does not solve the problem then a new data set needs to be collected on a different crystal. Note: no amount of refinement on this data will solve the problem. [ Last edited by 小科學(xué)家 on 2012-8-24 at 10:18 ] |
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