| 查看: 3054 | 回复: 3 | |||
张严磊418新虫 (小有名气)
|
[交流]
求高手帮我解决我的check cif 已有3人参与
|
|
checkCIF/PLATON report Structure factors have been supplied for datablock(s) 1 THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE. No syntax errors found. CIF dictionary Interpreting this report Datablock: 1 Bond precision: C-C = 0.0169 A Wavelength=0.71073 Cell: a=7.170(7) b=8.923(8) c=21.96(2) alpha=90 beta=90 gamma=90 Temperature: 296 K Calculated Reported Volume 1405(2) 1405(2) Space group P 21 21 21 P2(1)2(1)2( Hall group P 2ac 2ab ? Moiety formula C14 H16 Br N3 ? Sum formula C14 H16 Br N3 C14 H16 Br N3 Mr 306.20 306.21 Dx,g cm-3 1.448 1.448 Z 4 4 Mu (mm-1) 2.912 2.912 F000 624.0 624.0 F000' 623.04 h,k,lmax 9,12,29 9,12,29 Nref 3618[ 2093] 3453 Tmin,Tmax 0.434,0.497 0.475,0.542 Tmin' 0.401 Correction method= MULTI-SCAN Data completeness= 1.65/0.95 Theta(max)= 28.660 R(reflections)= 0.1301( 2316) wR2(reflections)= 0.3138( 3453) S = 4.331 Npar= 158 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 PLAT414_ALERT_2_A Short Intra D-H..H-X H2 .. H12B .. 1.43 Ang. Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 4.596 Test value = 3.500 GOODF01_ALERT_2_B The least squares goodness of fit parameter lies outside the range 0.60 <> 4.00 Goodness of fit given = 4.331 PLAT035_ALERT_1_B No _chemical_absolute_configuration info given . Please Do ! PLAT087_ALERT_2_B Unsatisfactory S value (Too High) .............. 4.33 PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density .... 6.77 PLAT097_ALERT_2_B Large Reported Max. (Positive) Residual Density 4.60 eA-3 PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 1 Why ? PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0169 Ang. Alert level C DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.130 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.314 SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.062 Additional refinement cycles may be required. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.972 PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.06 PLAT082_ALERT_2_C High R1 Value .................................. 0.13 PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.31 PLAT213_ALERT_2_C Atom C5 has ADP max/min Ratio ..... 3.2 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.9 Ratio PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.6 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C5 .. 5.8 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C2 .. 5.6 su PLAT234_ALERT_4_C Large Hirshfeld Difference N3 -- C13 .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C9 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C4 -- C5 .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C12 -- C14 .. 0.22 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14 .. 0.19 Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... N3 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C13 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... N1 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C11 Check PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C12 Check PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C12 - C14 ... 1.39 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.36 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N3 - H12 ... Please Check Alert level G PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Why ? PLAT335_ALERT_2_G Check Large C6 Ring C-C Range C1 -C9 0.18 Ang. PLAT791_ALERT_4_G The Model has Chirality at C11 (Verify) R PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 12 Note 1 ALERT level A = Most likely a serious problem - resolve or explain 8 ALERT level B = A potentially serious problem, consider carefully 26 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 25 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check It is advisable to 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 purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice. Publication of your CIF in IUCr journals A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission. Publication of your CIF in other journals Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission. PLATON version of 18/09/2013; check.def file version of 12/09/2013 A类错误该怎么解决？ |
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0人回复
-
无机化学论文润色/翻译怎么收费?
已经有207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
-
超分子功能材料课题组招生
已经有1人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 求高手解析晶体
已经有3人回复
- 本人的CIF check出来很多问题，求大神庇佑
已经有11人回复
- CIF文件错误处理
已经有14人回复
- 求助天然气水合物（sI hydrate, sII hydrate, and sH hydrate）的晶体结构cif格式
已经有12人回复
- 求助啊，懂的帮我看一下有错误没有，check cif
已经有4人回复
- 求助checkcif文件打不开
已经有12人回复
- checkcif中出现的A类、B类问题怎么解
已经有4人回复
- 晶体有很多A类和B类的错误，能投非晶体的文章吗
已经有10人回复
- 有谁能帮忙解决几个A类B类错误，急急急！
已经有13人回复
- checkcif 报告中出现问题，请高人指点
已经有12人回复
- 新手求助pubcif添加图片问题以及checkcif时的C类和G类问题
已经有8人回复
- checkCIF时遇到些问题
已经有8人回复
- check cif时的A类错误涉及空间群 如何修改？
已经有7人回复
- checkcif A类与B类问题求答案
已经有3人回复
- checkcif如何导入FCF文件?
已经有3人回复
- checkcif检查警告的含义
已经有11人回复
- 【求助】check CIF时遇到的一个错误 高手请进来指导一下
已经有14人回复
- 【求助】急求高手帮忙！只有cif如何晶体画图（绝对没造假！）
已经有10人回复
- 【求助】求助高手帮忙
已经有8人回复
- 【求助】checkcif 后出现的A类错误，请高手帮忙！
已经有3人回复
- 【求助】cif check A,B类错误
已经有5人回复
- 【请教】CIF文件中错误的问题请教
已经有5人回复
xiaochong98
木虫 (职业作家)
- CMEI: 1
- 应助: 208 (大学生)
- 金币: 19217.6
- 散金: 20
- 红花: 16
- 帖子: 4720
- 在线: 668小时
- 虫号: 71782
- 注册: 2005-06-01
- 性别: GG
- 专业: 生物化学
2楼2014-01-01 08:56:28
huangxishan13 
捐助贵宾 (正式写手)
- 应助: 27 (小学生)
- 金币: 124.4
- 散金: 278
- 红花: 1
- 帖子: 413
- 在线: 206.4小时
- 虫号: 169108
- 注册: 2006-01-16
- 性别: GG
- 专业: 药物化学
3楼2014-01-02 08:49:22
forever1706
禁虫 (知名作家)
- 应助: 153 (高中生)
- 贵宾: 0.17
- 金币: 12411
- 散金: 2934
- 红花: 49
- 帖子: 7486
- 在线: 1066.6小时
- 虫号: 593939
- 注册: 2008-09-06
- 性别: GG
- 专业: 物理化学
4楼2014-01-04 22:28:58
