 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 5 | 1/1 | 返回列表 |
| 查看: 714 | 回復(fù): 7 | ||
| 當(dāng)前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖 | ||
div_syn銅蟲 (初入文壇)
|
[求助]
求助精修晶體數(shù)據(jù)中的錯誤(C和G錯誤) 已有1人參與
|
|
|
晶體數(shù)據(jù)中有1個C錯誤和5個G錯誤，麻煩大佬幫忙精修一下，感謝感謝 ! 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 晶體數(shù)據(jù)請見下面的百度網(wǎng)盤文件。 鏈接: https://pan.baidu.com/s/1PX8X7m1dmQtUwbGuoNLumQ?pwd=juss 提取碼: juss 復(fù)制這段內(nèi)容后打開百度網(wǎng)盤手機App，操作更方便哦 |
回復(fù)此樓» 猜你喜歡
【EI|Scopus 雙檢索】2026年第六屆機器人與人工智能國際會議（JCRAI 2026）
已經(jīng)有0人回復(fù)
-
zotero的advanced material模板沒有更新，有人有新版的cls文件嗎
已經(jīng)有2人回復(fù)
-
無機化學(xué)論文潤色/翻譯怎么收費?
已經(jīng)有255人回復(fù)
-
【高校聯(lián)合舉辦】2026年第五屆服務(wù)機器人國際會議（ICoSR 2026）
已經(jīng)有0人回復(fù)
-
深圳大學(xué)化學(xué)與環(huán)境工程學(xué)院超分子團隊招收2026級申請-考核制博士生
已經(jīng)有8人回復(fù)
-
中南大學(xué)化學(xué)化工學(xué)院易小藝教授課題組招收2026級博士研究生（第二輪）
已經(jīng)有0人回復(fù)
-
求助
已經(jīng)有0人回復(fù)
-
0703化學(xué)26考研調(diào)劑，一志愿南昌大學(xué)
已經(jīng)有2人回復(fù)
-
有沒有化學(xué)、材料專業(yè)的同學(xué)需要調(diào)劑 考慮天津高效的可以郵件或者私信
已經(jīng)有1人回復(fù)
-
26年博士招生
已經(jīng)有15人回復(fù)
mfdsrax2
至尊木蟲 (著名寫手)
- 應(yīng)助: 173 (高中生)
- 金幣: 10566.7
- 散金: 44
- 紅花: 35
- 帖子: 1277
- 在線: 1590.8小時
- 蟲號: 3601996
- 注冊: 2014-12-18
- 性別: GG
- 專業(yè): 有機合成
6樓2023-07-26 09:49:45
mfdsrax2
至尊木蟲 (著名寫手)
- 應(yīng)助: 173 (高中生)
- 金幣: 10566.7
- 散金: 44
- 紅花: 35
- 帖子: 1277
- 在線: 1590.8小時
- 蟲號: 3601996
- 注冊: 2014-12-18
- 性別: GG
- 專業(yè): 有機合成
div_syn2樓2023-07-25 21:13:06
div_syn
銅蟲 (初入文壇)
- 應(yīng)助: 1 (幼兒園)
- 金幣: 20.8
- 帖子: 50
- 在線: 20.5小時
- 蟲號: 27600938
- 注冊: 2021-10-22
- 專業(yè): 有機合成
3樓2023-07-25 21:39:05
HDJ_Tokyo
鐵桿木蟲 (正式寫手)
- 應(yīng)助: 187 (高中生)
- 金幣: 4875.4
- 散金: 5697
- 紅花: 80
- 帖子: 516
- 在線: 184.9小時
- 蟲號: 2778068
- 注冊: 2013-11-04
- 專業(yè): 金屬有機化學(xué)
|
#=============================================================================== # PLATON/CHECK-(110423) versus check.def version 221222, Entry: cu_0510_8_0m # Data: cu_0510_8_0m.cif - Type: CIF Bond Precision C-C = 0.0033 A # Refl: cu_0510_8_0m.fcf - Type: LIST4 Temp = 150 K # Audit:OLEX2 1.5 (COMPILED 2022.04.07 SVN.RCA3783A0 FOR OLEXSYS, GUI SVN.R6498) # Refin:SHELXL 2019/2 (SHELDRICK, 2015) # X-ray CuKa R(int) = 0.039, wR2/R(int) = 1.7, Nref/Npar = 8.5 # Cell 9.0327(1) 13.0451(2) 20.1701(3) 90 91.879(1) 90 # Wavelength 1.54178 Volume Reported 2375.41(6) Calculated 2375.42(6) # SpaceGroup from Symmetry P 21 Hall: P 2yb monoclinic # Reported P 1 21 1 P 2yb monoclinic # MoietyFormula C26 H25 Cl N2 O3 S # Reported C26 H25 Cl N2 O3 S # SumFormula C26 H25 Cl N2 O3 S # Reported C26 H25 Cl N2 O3 S # Mr = 480.99[Calc], 480.99[Rep] Volume/NonHatoms = 18 Ang**3 # Dx,gcm-3 = 1.345[Calc], 1.345[Rep] # Z = 4[Calc], 4[Rep] # Mu (mm-1) = 2.496[Calc], 2.496[Rep] Xtal Size = 0.100x0.150x0.200 mm # F000 = 1008.0[Calc], 1008.0[Rep] or F000' = 1013.39[Calc] # Reported T Limits: Tmin=0.612 Tmax=0.754 AbsCorr = MULTI-SCAN # Calculated T Limits: Tmin=0.670 Tmin'=0.578 Tmax=0.779 # Measured HKL: Reported 44180, Embedded 44217, <Mult> 8.7 # Reported Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9489 , Th(max)= 74.948 # Obs in FCF Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9489[ 5072], Th(max)= 74.948 # Calculated Hmax= 11, Kmax= 16, Lmax= 25, Nref= 9782[ 5117], Ratio=1.85/0.97 # Reported Rho(min) = -0.31, Rho(max) = 0.22 e/Ang**3 (From CIF) # Calculated Rho(min) = -0.28, Rho(max) = 0.21 e/Ang**3 (From CIF+FCF data) # w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.1999P], P=(Fo^2^+2Fc^2^)/3 # R= 0.0262( 9247), wR2= 0.0662( 9489), S = 1.051 (From CIF+FCF data) # R= 0.0262( 9247), wR2= 0.0662( 9489), S = 1.051 (From FCF data only) # R= 0.0262( 9247), wR2= 0.0662( 9489), S = 1.051, Npar= 600, Flack 0.013(9) # Number Bijvoet Pairs = 4417 ( 95%), 4178 Selected for: Parsons 0.020(4) # P2(tr) 1.000, P3(tr) 1.000, P3(tw) 0.000, Student-T Nu = 30, Hooft 0.013(2) #=============================================================================== # For Documentation:https://www.platonsoft.nl/CIF-VALIDATION.pdf #=============================================================================== # * #=============================================================================== #>>> The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<< #=============================================================================== Format: alert-number_ALERT_alert-type_alert-level text 911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 23 Report #=============================================================================== 007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report 069_ALERT_1_G Atom Label Without Numerical Part .............. Cl Do ! 069_ALERT_1_G Atom Label Without Numerical Part .............. H Do ! 720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 113 Note 791_ALERT_4_G Model has Chirality at C012 (Sohnke SpGr) S Verify 791_ALERT_4_G Model has Chirality at C01E (Sohnke SpGr) S Verify 910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note 912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 22 Note 913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 3 Note 933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 4 Note 978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 15 Info #=============================================================================== ALERT_Level and ALERT_Type Summary ================================== 1 ALERT_Level_C = Check. Ensure it is Not caused by an Omission or Oversight 11 ALERT_Level_G = General Info/Check that it is not Something Unexpected 2 ALERT_Type_1 CIF Construction/Syntax Error, Inconsistent or Missing Data. 2 ALERT_Type_2 Indicator that the Structure Model may be Wrong or Deficient. 3 ALERT_Type_3 Indicator that the Structure Quality may be Low. 4 ALERT_Type_4 Improvement, Methodology, Query or Suggestion. 1 ALERT_Type_5 Informative Message, Check. #=============================================================================== 0 Missing Experimental Info Issue(s) (Out of 65 Tests) - 100 % Satisfied 0 Experimental Data Related Issue(s) (Out of 35 Tests) - 100 % Satisfied 3 Structural Model Related Issue(s) (Out of 144 Tests) - 98 % Satisfied 9 Unresolved or to be Checked Issue(s) (Out of 277 Tests) - 97 % Satisfied # * |
» 本帖已獲得的紅花（最新10朵）
4樓2023-07-26 07:13:08
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 材料工程085601調(diào)劑求老師收留 +9 | 強木木木 2026-03-07 | 11/550 |
|
|---|---|---|---|---|
|
[考研] 材料與化工085600調(diào)劑求老師收留 +6 | jiaanl 2026-03-11 | 6/300 |
|
|
|
[考研] 0703求調(diào)劑 +6 | jtyq001 2026-03-10 | 6/300 |
|
|
|
[考研] 材料工程330分求調(diào)劑，一志愿985 +5 | 小材化本科 2026-03-07 | 5/250 |
|
|
|
[考研] 大連大學(xué)化學(xué)專業(yè)研究生調(diào)劑 +3 | 琪久. 2026-03-10 | 8/400 |
|
|
|
[考研] 考研材料與化工，求調(diào)劑 +7 | 戲精丹丹丹 2026-03-09 | 7/350 |
|
|
|
[考研] 420求調(diào)劑 +3 | 莫向外求11 2026-03-10 | 3/150 |
|
|
|
[考研] 086000生物與醫(yī)藥319分求調(diào)劑 +4 | Tolkien 2026-03-07 | 8/400 |
|
|
|
[考研] 求調(diào)劑 一志愿蘇州大學(xué)，0856化工323分 | 本科應(yīng)化 | 有專利/競賽/科研助手經(jīng)歷 | +7 | 橙子cyx 2026-03-06 | 9/450 |
|
|
|
[考博] 求材料讀博院校 +9 | yanglei131 2026-03-08 | 9/450 |
|
|
|
[碩博家園] 2026級碩士研究生招生/調(diào)劑 +3 | 知足常樂的樂 2026-03-06 | 5/250 |
|
|
|
[考研] 數(shù)二英二309分請求調(diào)劑 +3 | dtdxzxx 2026-03-09 | 4/200 |
|
|
|
[考研] 0703求調(diào)劑 +10 | c297914 2026-03-06 | 11/550 |
|
|
|
[考研] 334求調(diào)劑 +5 | Trying] 2026-03-07 | 5/250 |
|
|
|
[考研] 081700學(xué)碩一志愿北京化工大學(xué)數(shù)二英一過六級有競賽求調(diào)劑 +5 | galaxary 2026-03-07 | 7/350 |
|
|
|
[考研] 求調(diào)劑，不管什么專業(yè)，我是可塑造的人才一枚，希望遇到知己老師撈撈我 +4 | 13102137290 2026-03-06 | 5/250 |
|
|
|
[考研] 2026調(diào)劑】考試A區(qū)0703化學(xué)類323分 誠求接收 +3 | 卷柏卷柏 2026-03-05 | 4/200 |
|
|
|
[考研] 求調(diào)劑推薦 +4 | 微辣不吃 2026-03-06 | 4/200 |
|
|
|
[考研] 求調(diào)劑 +4 | 呼呼？~+123456 2026-03-06 | 4/200 |
|
|
|
[考研] 材料與化工304求B區(qū)調(diào)劑 +4 | 邱gl 2026-03-06 | 4/200 |
|