| 查看: 787 | 回复: 0 | ||
[求助]
cif文件里面的A-C类错误
|
|
大家好，我投文章编辑给提出了许多关于cifA-c类错误的问题。请问一般怎么解释啊？ 如下： Ligand H4L (CCDC 937202). Is there a good reason for the rather low value of _diffrn_measured_fraction_theta_full? Details of the absorption correction method should be given in the cif as noted by Checkcif message PLAT052. Most of the molecule lies outside the standard unit cell. Please try to transpose the atomic coordinates so that most of the molecule lies within the unit cell. Hydrogen atoms H23, H24, H25 and H26 appear to have very large ADPs. Please check this. Compound 1 (CCDC 959348). The data/parameter ratio is slightly lower than ideal (Checkcif PLAT090). The ADPs of the structure in general seem a little larger than would be expected. Please check if the best model has been found. Compound 2 (CCDC 937208). Please check Checkcif message PLAT094 to see if there is an underlying cause for the large Maximum/Minimum residual density. There are some very large, elongated ADPs in the structure (especially in the bipyridine ligand). Please check if these could be modelled as disordered or otherwise improved. Compound 3 (CCDC 937206). Please check whether there is a significant reason for the relatively large amount of void space in the structure (Checkcif - PLAT601). Please double check the placement of the hydrogen atoms on the water ligands and molecule of crystallisation since these seem to lead to a number of Checkcif error messages (PLAT420). Compound 4 (CCDC 937205). Please correct the formula/formula weight in the cif and Table 1. I think that the formula as reported should have two more hydrogen atoms. As for compound 3, please check the void space in the structure. Please check if there is an underlying reason for Checkcif message PLAT094 relating to the ratio of maximum/minimum residual electron density. Some of the atoms (particularly oxygen atoms) in the structure have very large/elongated ADPs. Please check if the best model has been found and if there might be any disorder. Whilst doing this, PLAT250 should be borne in mind, relating to a large ratio of U3/U1. Compound 5 (CCDC 937204). Please correct the formula/formula weight in the cif and Table 1. I think that the formula as reported should have two more hydrogen atoms. As for compound 3, please check the void space in the structure. Please double check the placement of the hydrogen atoms on the water ligands and molecule of crystallisation since these seem to lead to a number of Checkcif error messages (PLAT417). Compound 6 (CCDC 937207). Please correct the formula/formula weight in the cif and Table 1. I think that the formula as reported should have three more hydrogen atoms. The space group is missing from the cif. Please include this. Is there a reason for atoms N1, N2 and N3 being treated isotropically? If this has to be the case, this should be noted in the ‘X-ray structure determination’ section since presently you state that ‘all non-hydrogen atoms were refined anisotropically’. Please include details of the absorption correction method in the cif. As indicated by Checkcif message PLAT790, a large part of the structure lies outside the defined unit cell. Please see if this can be transformed. Compound 7 (CCDC 937209). Please check the density in the cif. I think this may be incorrect. Atom C3 in particular (along with some of the other atoms of the phenanthroline ligands) has a very large, elongated ADP. Please check the modelling of this atom. Compound 8 (CCDC 937211). Please check whether there is a significant reason for Checkcif message PLAT094 relating to the ratio of maximum/minimum residual electron density. There appears to be a discrepancy between the density reported in the cif and the density calculated from the unit cell contents. Please check this value. Compound 9 (CCDC 937210). Please correct the hydrogen atom treatment method in the cif; this should not be ‘mixed’. Compound 10 (CCDC 959347). The formula should have 36 hydrogen atoms, not 34 as reported in the cif and Table 1. Please check and correct the R-factors in Table 1 – they do not match the values in the cif. Is there a reason for the relatively low value of _diffrn_measured_fraction_theta_full? Please also double check the suggestion by ADDSYM that the space group may be P21/n. As before, please include the absorption correction method and the dimensions of the crystal used in the cif. |
回复此楼» 猜你喜欢
广州大学大湾区环境研究院环境大分子材料研究所王平山教授团队 2026年研究生招生简章
已经有0人回复
-
天津理工大学
已经有0人回复
-
无机化学论文润色/翻译怎么收费?
已经有239人回复
-
台州学院有序多孔材料团队最后冲刺，同学们别错过哦，请速联系！
已经有0人回复
-
江西科技师范大学物理化学课题组接收调剂生，名额还有，速来
已经有0人回复
-
求碳酸钠和碳酸氢钠的晶胞结构图或晶体结构图
已经有0人回复
-
求碳酸钠和碳酸氢钠的晶胞结构图或晶体结构图
已经有0人回复
-
江西科技师范大学物理化学课题组接收调剂生，12点开启，速来
已经有0人回复
找到一些相关的精华帖子，希望有用哦~
CIF文件错误处理
已经有14人回复
- CIF文件错误处理
已经有6人回复
- 我的CIF好多A.B类错误 求高手帮忙看下是哪些原因
已经有5人回复
- 文章被拒，申请CCDC号时写了杂志名怎么办？
已经有3人回复
- 求高手解晶体，溶剂分子不会定
已经有9人回复
- 求助 a-GaOOH CIF文件
已经有6人回复
- 求助：CIF的问题
已经有11人回复
- 急急急啊，求组cif文件错误修改，急急急等着投稿毕业啊
已经有16人回复
- CCDC索取的MOF的cif文件导入到MS中后显示的结构与文献中的不一致
已经有22人回复
- checkcif中出现的A类、B类问题怎么解
已经有4人回复
- B类错误怎么消除？
已经有4人回复
- 求助晶体解析中的B类错误
已经有21人回复
- A类上会，B类上会是咋回事？
已经有11人回复
- cif文件中的分子式与实际的分子式不一样，怎么改啊？
已经有5人回复
- 请教一下，如何确定具体分子式，最好有详细步骤，还有生成CIF文件的问题
已经有7人回复
- B类错误，如何解决，必有重谢
已经有11人回复
- 请教该cif文件怎么拟合？
已经有5人回复
- 帮忙看个文件，非常感谢
已经有3人回复
- check cif 中的错误
已经有11人回复
- cif check 结果郁闷，希望高手帮助指导
已经有3人回复
- 虫友帮忙解决几个CIF错误！
已经有4人回复
- 掺杂结构精修问题
已经有4人回复
- 【求助】这些CIF错误怎解决？谢谢
已经有9人回复
- 【请教】B级错误
已经有7人回复
- 【求助】cif文件的填写问题
已经有11人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
