| 查看: 1128 | 回复: 9 | |||
[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
中南大学化学化工学院易小艺教授课题组招收2026级博士研究生（第二轮）
已经有0人回复
-
求助
已经有1人回复
-
无机化学论文润色/翻译怎么收费?
已经有147人回复
-
0703化学26考研调剂，一志愿南昌大学
已经有2人回复
-
有没有化学、材料专业的同学需要调剂 考虑天津高效的可以邮件或者私信
已经有1人回复
-
26年博士招生
已经有15人回复
-
江西理工大学功能晶态材料方向刘遂军课题组招收2026年秋季入学博士研究生
已经有10人回复
-
宁夏大学团簇新材料团队招收材料/化学/化工专业博士生
已经有0人回复
-
MIL-101有单晶样品吗
已经有0人回复
-
西北大学26年化学博士招生
已经有2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:
-
青岛高校2026招生硕士研究生
+5/845
-
化学化工学院 招收化工、化学、材料等相关方向研究生（学硕、专硕都有调剂名额）
+1/92
-
天津理工大学国家杰青王铁课题组招收2026年博士研究生
+1/85
-
光学工程学硕调剂信息
+2/46
-
中国科学院杭州医学研究所覃江江课题组招聘博士后
+1/35
-
催化方向推荐一个极好的博导
+1/35
-
南京理工大学优青团队招聘副教授、博士后、博士、硕士生（化学、催化方向）
+1/32
-
上海交通大学电催化方向博后招聘-有锂电、高分子、燃料电池背景者优先
+1/31
-
纺织科学与工程、材料化工方向招收研究生
+1/28
-
【预硕】【预博】青岛大学生物医药创新转化
+1/16
-
福州大学国家级人才汤育欣教授课题组2026年招收”申请考核制“储能电池方向博士研究生
+1/6
-
镇江托尔化学有机合成研发岗位工作机会
+1/5
-
求调剂｜一志愿广东工业大学控制工程｜总分355｜本科电气｜有项目/竞赛/论文经历
+1/5
-
铸铁行业未来发展方向
+1/5
-
武汉轻工大学土木水利青椒硕导招调剂
+1/4
-
“机械、材料”招生
+1/3
-
323分控制工程求调剂
+1/2
-
Top-88悉尼科技大学数据科学/AI 招收2027年入学 校奖 博士生1到2名(国际和本地学生）
+1/2
-
请求调剂
+1/1
-
钯膜破局，聚力氢能——在技术深耕中把握新机遇
+1/1
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
|
(Analysis of Potential Hydrogen Bonds and Schemes with d\(D...A\) < R\(D\)+R\(A\)+0.50, d\(H...A\) < R\(H\)+R\(A\)-0.12 Ang., D-H...A > 100.0 Deg)s (====================================================================================================================================)s (Note: - ARU codes in [] are with reference to the Coordinates printed above \(Possibly transformed, when MOVE .NE. 1.555\))s (====================================================================================================================================)s ( )s (Nr Typ Res Donor --- H....Acceptor [ ARU ] D - H H...A D...A D - H...A A..H..A* A'..H..A" Sum\(XY,YZ\) Sum\(XZ\))s (------------------------------------------------------------------------------------------------------------------------------------)s ( )s ( 1 1 C\(3\) --H\(3\) ..O\(4\) [ 2867.01] 0.93 2.51 3.342\(5\) 149)s ( 2 Intra 1 C\(12\) --H\(12\) ..O\(7'\) [ ] 0.98 2.30 2.688\(8\) 103)s ( 3 1 C\(15\) --H\(15A\) ..O\(2\) [ 2767.01] 0.97 2.48 3.201\(6\) 131)s ( 4 Intra 1 C\(18\) --H\(18\) ..O\(6\) [ ] 0.93 2.42 2.740\(6\) 100)s ( )s (:: No Classic Hydrogen Bonds Found)s ( )s ( )s (Translation of ARU-code to Equivalent Position Code)s (===================================================)s ( [ 2767. ] = 2-x,1-y,2-z)s ( [ 2867. ] = 3-x,1-y,2-z)s |
5楼2010-12-14 11:33:22
6楼2010-12-14 11:33:32
7楼2010-12-14 11:36:18
lipan504(金币+1): 2010-12-14 11:51:39
|
loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A c3 H3 O4 0.93 2.51 3.342(5) 149 2_867 。。。。。 自己按照这样的格式编辑在cif文件的“_diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.409 _refine_diff_density_min -0.297 _refine_diff_density_rms 0.074 #===================== End of CIF submission ===========================”前面 |
8楼2010-12-14 11:48:52
9楼2010-12-14 11:50:19
10楼2010-12-14 11:52:19
