| 查看: 1441 | 回复: 9 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】10金币求加氢键
|
|||
|
本人是解单晶初学者，想对我的数据加氢键，自己用汞软件加氢，测量后发现如下A类错误，望有高人出现。不知传个cif文件够不够。附件中有cif文件和A类错误。急。。。同时希望虫友能“授我于鱼，更能授我于渔”谢谢各位虫友！ 附件如下： cif文件： http://www.namipan.com/d/100924g ... 598ee4be019d6660000 错误： http://www.namipan.com/d/checkCI ... 3e68de6d992ed310000 10金币求加氢键 |
回复此楼» 猜你喜欢
招2026年入学上海交通大学博士生，急！！！
已经有1人回复
-
理论计算合作
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有237人回复
-
求高校合作
已经有1人回复
-
27级无机化学申博自荐
已经有2人回复
-
Chemdraw免费软件
已经有0人回复
-
单晶结构解析，各类疑难晶体数据处理和答疑
已经有38人回复
-
这个水相反应有没有催化剂促进发生
已经有4人回复
-
Mn Me3TACN
已经有5人回复
-
求助最新的CCDC数据库升级包
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 为什么cif后面加上氢键信息会出现A类错误
已经有3人回复
- 请教氢键问题？金币不是问题可再加，帮帮忙啊
已经有6人回复
- 【求助】氢键能否说明成盐
已经有6人回复
- 【求助】C-H-O氢键shelxtl加不上去
已经有11人回复
- 【求助】(对称操作码)加入氢键后check出A类错误怎么办？
已经有6人回复
- 【求助】关于氢键的数据表示
已经有7人回复
- 【求助】找氢键
已经有13人回复
» 抢金币啦！回帖就可以得到:
-
西南交通大学医学院2027年接收推荐免试攻读研究生（含直博生）
+2/468
-
西南交通大学医学院2027年接收推荐免试攻读研究生（含直博生）
+2/278
-
西南交通大学医学院2027年接收推荐免试攻读研究生（含直博生）
+2/278
-
西南交通大学医学院2027年接收推荐免试攻读研究生（含直博生）
+2/274
-
招收大湾区大学-哈工深联培博士1名
+1/184
-
中国科大-合肥国家实验室冷原子量子网络团队招聘启事
+2/86
-
山东征女友，坐标济南
+1/42
-
深圳大学应用技术学院招聘凝聚态物理博士后
+1/20
-
深圳大学2027级光电信息工程/物理学研究生推免
+1/19
-
【BM特刊征稿】生物功能凝胶（2026免APC，Scopus收录）
+1/18
-
【科研投稿分享】Scopus收录，BM生物功能材料期刊收稿范围（附免APC窗口期）
+1/15
-
组织再生生物材料专题（适配再生医学、免疫材料方向）Scopus期刊，免APC
+1/14
-
【生物功能材料英文期刊】Scopus收录，免APC的宝藏期刊
+1/14
-
【科研投稿】Scopus收录，BM生物功能材料期刊（豁免APC窗口期2026年12月31日前）
+1/14
-
广州医科大学张宇虹教授团队招收2027级推免硕士研究生
+1/9
-
广州医科大学张宇虹教授团队招收2027级推免硕士研究生
+1/2
-
Paris Saclay university, Dallerac教授团队招收2027CSC–Saclay合作奖学金博士生
+1/2
-
天津大学浙江研究院2026年第二批招聘公告：高分子等方向特聘青年研究员/博士后
+1/2
-
从原子碰撞到新药分子：分子动力学模拟的AI本地大模型部署与算力工作站配置方案
+1/1
-
哈工大马樱招收2027级计算机类博士生
+1/1
7楼2010-12-14 11:36:18
lipan504(金币+1): 2010-12-14 11:25:13
|
checkCIF/PLATON report (publication check) No syntax errors found. CIF dictionaryPlease wait while processing .... Interpreting this reportDatablock: 100924g -------------------------------------------------------------------------------- Bond precision: C-C = 0.0070 A Wavelength=0.71073 Cell: a=5.3521(5) b=15.5146(16) c=15.5615(14) alpha=114.351(2) beta=95.145(1) gamma=97.072(1) Temperature: 298 K Calculated Reported Volume 1154.07(19) 1154.07(19) Space group P -1 P-1 Hall group -P 1 -P1 Moiety formula C22 H16 F3 N O7 S C F3 O2 S,C15 H11 N O4,C6 H5 O Sum formula C22 H16 F3 N O7 S C22 H16 F3 N O7 S Mr 495.43 495.42 Dx,g cm-3 1.426 1.426 Z 2 2 Mu (mm-1) 0.207 0.207 F000 508.0 508.0 F000' 508.60 h,k,lmax 6,18,18 6,18,18 Nref 4085 4008 Tmin,Tmax 0.921,0.961 0.913,0.962 Tmin' 0.911 Correction method= MULTI-SCAN Data completeness= 0.981 Theta(max)= 25.020 R(reflections)= 0.0660( 2079) wR2(reflections)= 0.1627( 4008) S = 1.001 Npar= 312 -------------------------------------------------------------------------------- The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level. Click on the hyperlinks for more details of the test. --------------------------------------------------------------------------------Alert level A PLAT726_ALERT_2_A H...A Calc 8.92000, Rep 2.48000 Dev... 6.44 Ang. H15A -O2 1.555 1.555 # 55 PLAT726_ALERT_2_A H...A Calc 4.21000, Rep 2.53700 Dev... 1.67 Ang. H13A -O7 1.555 1.555 # 55 PLAT707_ALERT_1_A D...A Calc 8.565(5), Rep 3.201(6), Dev.. 1072.80 Sigma C15 -O2 1.555 1.555 # 55 PLAT707_ALERT_1_A D...A Calc 3.72(3), Rep 3.404(3), Dev.. 10.53 Sigma C13 -O7 1.555 1.555 # 55 PLAT728_ALERT_1_A D-H..A Calc 66.00, Rep 131.03 Dev... 65.03 Deg. C15 -H15A -O2 1.555 1.555 1.555 # 99 PLAT728_ALERT_1_A D-H..A Calc 54.00, Rep 148.77 Dev... 94.77 Deg. C13 -H13A -O7 1.555 1.555 1.555 # 99 --------------------------------------------------------------------------------Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C14 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C17 PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 108.00 A**3 --------------------------------------------------------------------------------Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.06 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C1 .. 5.11 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C19 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C21 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C22 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C17 -C22 1.36 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? --------------------------------------------------------------------------------Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 3.00 Perc. PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... # 64 O7 -C16 -O7' 1.555 1.555 1.555 44.00 Deg. PLAT793_ALERT_4_G The Model has Chirality at C8 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C9 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C12 (Verify) .... S -------------------------------------------------------------------------------- 6 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 13 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Publication of your CIF You should always attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature. If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in Acta Crystallographica Section C or Section E, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. Your explanation will be considered as part of the review process. If you intend to submit to another section of Acta Crystallographica or Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least a basic structural check is run on the final version of your CIF prior to submission. # start Validation Reply Form _vrf_PLAT726_100924g ; PROBLEM: H...A Calc 8.92000, Rep 2.48000 Dev... 6.44 Ang. RESPONSE: ... ; _vrf_PLAT707_100924g ; PROBLEM: D...A Calc 8.565(5), Rep 3.201(6), Dev.. 1072.80 Sigma RESPONSE: ... ; _vrf_PLAT728_100924g ; PROBLEM: D-H..A Calc 66.00, Rep 131.03 Dev... 65.03 Deg. RESPONSE: ... ; # end Validation Reply FormIf you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site. -------------------------------------------------------------------------------- PLATON version of 22/10/2010; check.def file version of 11/10/2010 Datablock 100924g - ellipsoid plot -------------------------------------------------------------------------------- Download CIF editor (publCIF) from the IUCr Download CIF editor (enCIFer) from the CCDC Test a new CIF entry 你氢键的对称操作码有问题 |
2楼2010-12-14 11:17:22
3楼2010-12-14 11:26:14
4楼2010-12-14 11:31:46