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qyr19900118新蟲 (初入文壇)
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[求助]
求助晶體學(xué)錯(cuò)誤解決方式 已有1人參與
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求助如何回復(fù)這些審稿人意見，本女子非常感謝好心人。 1 The refinement has not fully converged; the maximum shift/error ratio is 0.107 . Refinement to full convergence is required and is established with a close to zero shift/error value for all refined parameters 2 We see from the CIF that there are 24 Uiso/Uij restrained atom sites and 144 least-squares restraints used in the refinement. So that the reader can be fully aware of what was done to generate the reported models, we should be told - at least in the "_refine_special_details" section of the CIF or in an ESI text - exactly what these restraints were and why they were necessary. [An easy way to show what restraints were employed (but not why they were needed) is to include the relevant lines from the SHELXL.ins file in the "_refine_special_details" section of the CIF. This should now be done.] 3 From the CIF we see the entry:- _refine_diff_density_max 8.597 _refine_diff_density_min -5.890 In the refine_special_details section of the CIF we should have been told the location of these maxima and minima relative to other atoms in this structure. 4 We see from the CIF that the SQUEEZE program was used to remove the contributions of disordered solvent. Yhe authors have appended the CIF format output from PLATON (generated as platon.sqf) to the CIF from which we see that the contributions of some 6.0 electrons were removed from the unit-cell contents. The contribution of any disordered solvent removed by the SQUEEZE process should be included in the overall formula, formula weight, density, F(000), etc., calculations reported in the crystal-data text and in the CIF. This should now be done and we should also be explicitly told what (and the amount of) disordered solvent that was removed from the Formula unit by the SQUEEZE process in the _platon_squeeze_details text of the revised CIF (this is blank the moment). A reference to the SQUEEZE process should be in the reference list [A. L. Spek, Acta Cryst. 2009, D65, 148-155]. |
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我想更懂你29
專家顧問 (文壇精英)
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專家經(jīng)驗(yàn): +1066 - ICEPI: 8
- 應(yīng)助: 2668 (講師)
- 貴賓: 0.483
- 金幣: 86659.9
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- 在線: 7874.8小時(shí)
- 蟲號(hào): 2622604
- 注冊(cè): 2013-08-29
- 性別: GG
- 專業(yè): 原子簇化學(xué)
- 管轄: 無機(jī)/物化
【答案】應(yīng)助回帖
★ ★
冰點(diǎn)降溫: 金幣+2, 謝謝回帖。歡迎常來無機(jī)物化交流。 2015-09-14 12:10:17
冰點(diǎn)降溫: 金幣+2, 謝謝回帖。歡迎常來無機(jī)物化交流。 2015-09-14 12:10:17
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第一個(gè)是數(shù)據(jù)沒收斂，需要繼續(xù)精修，第二個(gè)是無序的使用要在CIF里面填上，第三是有很大的殘余Q峰，還需要繼續(xù)精修，第四是使用了squeeze之后處理的不好，建議你找個(gè)明白人好好改改，祝好運(yùn) 發(fā)自小木蟲Android客戶端 |
2樓2015-09-14 06:58:24
qyr19900118
新蟲 (初入文壇)
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3樓2015-09-30 15:43:06
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