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微微天藍(lán)鐵蟲 (初入文壇)
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[求助]
請高手根據(jù)編輯意見幫我精修一下單晶吧，先謝謝啦
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我是新手，編輯給的意見好多，我完全不知道該怎么下手啦 而且我也沒有SHELXTL軟件。幫幫忙吧，需要什么文件請跟我說，現(xiàn)在我是一頭霧水了。 以下是編輯意見：（好長啊，頭暈  ）1. The "_diffrn_measured_fraction_theta_full" is too low. I note you have cut off your reflection file at theta = 25.1 deg yet your unit cell determination uses reflections up to theta = 27.69 deg. I include a quote from CheckCIF relative to this point: " Ideally (and a requirement for publication in Acta Crystallographica), this fraction should be close to 1.0 for theta-full greater or equal to sin(theta/lambda) = 0.6 (i.e. 25.24 degrees for MoKa and 67.7 degrees for CuKa radiation). The three major causes of incomplete data sets are: 1 - A missing cusp of data due to data collection by rotation around the spindle axis only (standard on some image-plate systems). Cure: collect an additional data set after remounting the crystal. 2 - The DENZO imageprocessing package has problems with certain strong reflections. They are often excluded from the data set. Cure: Add an additional scan at lower power setting in order to include strong low order reflections. 3 - Incomplete scans, possibly based on erroneously assumed higher than actual symmetry." Thus your theta(max) cutoff is too low and this may be part of the problem. I am also puzzled by the small number of reflections collected. Did you collect a full sphere of data? With an APEX-II that shouldn't take an inordinate amount of time. If your present data set doesn't have enough measurable data so that you can get "_diffrn_measured_fraction_theta_full" above 0.99 at theta = 25.24 deg, it will be necessary to recollect the data using longer scan times and/or at low temperature. 2. It appears that the reflection 1 0 0 is obscured by the beamstop and should be omitted from the final refinement. 3. Please be certain that your final weighting scheme is correct (I get different values than you report in my test refinement). 4. Your Fig. 2 needs to be redrawn using circles or only the outlines of the ellipsoids, not full ellipsoids, and should include those H-atoms which are involved in the H-bonding. Also, the O2-H2...O3 interaction has too small an angle to be considered a true H-bond. |
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4樓2011-11-03 09:48:53
微微天藍(lán)
鐵蟲 (初入文壇)
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2樓2011-11-02 20:39:16
3樓2011-11-03 08:55:01
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