 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 3 | 1/1 | 返回列表 |
| 查看: 520 | 回復(fù): 2 | |||||
qyr19900118新蟲 (初入文壇)
|
[求助]
求助晶體學(xué)錯誤解決方式 已有1人參與
|
|
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]. |
回復(fù)此樓» 猜你喜歡
可生物降解聚酯正在重塑現(xiàn)代醫(yī)療器械
已經(jīng)有0人回復(fù)
-
26屆博士申請
已經(jīng)有4人回復(fù)
-
有機高分子材料論文潤色/翻譯怎么收費?
已經(jīng)有75人回復(fù)
-
PLLA 微球在生物醫(yī)學(xué)領(lǐng)域的研究與應(yīng)用
已經(jīng)有1人回復(fù)
-
PLLA 微球的材料特性與制備工藝解析
已經(jīng)有0人回復(fù)
-
醫(yī)用聚己內(nèi)酯（PCL）全解析：從兩段式降解到組織工程應(yīng)用
已經(jīng)有0人回復(fù)
-
反相硅膠如何再生？
已經(jīng)有1人回復(fù)
-
哈爾濱理工大學(xué)2026年研究生調(diào)劑，材料科學(xué)與化學(xué)工程學(xué)院研究生調(diào)劑
已經(jīng)有3人回復(fù)
-
武漢一本高校招收材料、化學(xué)、高分子、紡織、生物相關(guān)專業(yè)碩士生
已經(jīng)有0人回復(fù)
我想更懂你29
專家顧問 (文壇精英)
-
專家經(jīng)驗: +1066 - ICEPI: 8
- 應(yīng)助: 2668 (講師)
- 貴賓: 0.483
- 金幣: 86659.9
- 散金: 87
- 紅花: 449
- 帖子: 11166
- 在線: 7874.8小時
- 蟲號: 2622604
- 注冊: 2013-08-29
- 性別: GG
- 專業(yè): 原子簇化學(xué)
- 管轄: 無機/物化
【答案】應(yīng)助回帖
★ ★
冰點降溫: 金幣+2, 謝謝回帖。歡迎常來無機物化交流。 2015-09-14 12:10:17
冰點降溫: 金幣+2, 謝謝回帖。歡迎常來無機物化交流。 2015-09-14 12:10:17
|
第一個是數(shù)據(jù)沒收斂，需要繼續(xù)精修，第二個是無序的使用要在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，建議你找個明白人好好改改，祝好運 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)
 |
3樓2015-09-30 15:43:06
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 qyr19900118 的主題更新
| 3 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 求材料調(diào)劑 +8 | 隔壁陳先生 2026-03-12 | 8/400 |
|
|---|---|---|---|---|
|
|
[考研] 085601專碩，總分342求調(diào)劑，地區(qū)不限 +5 | share_joy 2026-03-16 | 5/250 |
|
|
|
[考研] 311求調(diào)劑 +6 | 26研0 2026-03-15 | 6/300 |
|
|
[考研] 材料專碩274一志愿陜西師范大學(xué)求調(diào)劑 +6 | 薛云鵬 2026-03-13 | 6/300 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 +4 | pupcoco 2026-03-17 | 7/350 |
|
|
|
[考研] 301求調(diào)劑 +9 | yy要上岸呀 2026-03-17 | 9/450 |
|
|
|
[考研] 326求調(diào)劑 +5 | 上岸的小葡 2026-03-15 | 6/300 |
|
|
|
[考研] 26考研求調(diào)劑 +6 | 丶宏Sir 2026-03-13 | 6/300 |
|
|
|
[考研] 一志愿蘇州大學(xué)材料工程（085601）專碩有科研經(jīng)歷三項國獎兩個實用型專利一項省級立項 +6 | 大火山小火山 2026-03-16 | 8/400 |
|
|
|
[考研] 一志愿南京大學(xué)，080500材料科學(xué)與工程，調(diào)劑 +4 | Jy? 2026-03-16 | 4/200 |
|
|
|
[考研] 278求調(diào)劑 +3 | Yy7400 2026-03-13 | 3/150 |
|
|
|
[考研] 一志愿，福州大學(xué)材料專碩339分求調(diào)劑 +3 | 木子momo青爭 2026-03-15 | 3/150 |
|
|
|
[考研] 333求調(diào)劑 +3 | 文思客 2026-03-16 | 7/350 |
|
|
|
[考研] 070300化學(xué)學(xué)碩求調(diào)劑 +6 | 太想進步了0608 2026-03-16 | 6/300 |
|
|
|
[考研] 0703化學(xué)調(diào)劑 290分有科研經(jīng)歷，論文在投 +7 | 膩膩gk 2026-03-14 | 7/350 |
|
|
|
[考研] 中科大材料與化工319求調(diào)劑 +3 | 孟鑫材料 2026-03-14 | 3/150 |
|
|
|
[考研] 295求調(diào)劑 +3 | 小匕仔汁 2026-03-12 | 3/150 |
|
|
|
[考研] 材料301分求調(diào)劑 +5 | Liyouyumairs 2026-03-12 | 5/250 |
|
|
|
[考研] 290求調(diào)劑 +3 | ADT 2026-03-13 | 3/150 |
|
|
|
[考博] 福州大學(xué)楊黃浩課題組招收2026年專業(yè)學(xué)位博士研究生，2026.03.20截止 +3 | Xiangyu_ou 2026-03-12 | 3/150 |
|