| 查看: 1210 | 回复: 0 | ||
[求助]
结构空洞如何解释
|
|
This is some information about oxygen atoms in this structure: Atom information Atom Type X Y Z Ueq Um Uvol ChemOccu R-bond R-VdW O5 O 0.716 0.280 0.234 0.049 0.045 0.041 1.000 0.66 1.52 O4W O 0.802 0.135 0.305 0.272 0.272 0.593 1.000 0.66 1.52 O1W O 0.372 0.020 0.713 0.159 0.142 0.225 1.000 0.66 1.52 O3W O 0.058 0.393 0.492 0.281 0.241 0.494 1.000 0.66 1.52 O6W O 0.224 0.960 0.467 0.540 0.540 1.660 1.000 0.66 1.52 O7W O 0.581 0.977 0.499 0.442 . 1.231 1.000 0.66 1.52 O5W O 0.596 0.852 0.407 0.266 0.266 0.575 1.000 0.66 1.52 O2W O 0.888 0.410 0.379 0.185 0.177 0.313 1.000 0.66 1.52 The first one is a fully occupied atom in the main molecule. The others are water molecules in the solvent sphere. The Ueq values of these can be expected to be larger than those in a molecule, but not *that* much larger. These water molecules are almost certainly not fully occupied, and some may not be present at all. Have you tried using SQUEEZE to determine the number of electrons that are present in the space currently occupied by these O atoms? These CheckCif A and B alerts are raised by this structure: 230_ALERT_2_B Hirshfeld Test Diff for C41 -- C42 .. 7.7 su 306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O7W Check 417_ALERT_2_B Short Inter D-H..H-D H1WA .. H4WA .. 1.93 Ang. 420_ALERT_2_B D-H Without Acceptor O1W - H1WB ... Please Check 420_ALERT_2_B D-H Without Acceptor O2W - H2WB ... Please Check 420_ALERT_2_B D-H Without Acceptor O3W - H3WA ... Please Check 420_ALERT_2_B D-H Without Acceptor O4W - H4WB ... Please Check 420_ALERT_2_B D-H Without Acceptor O6W - H6WA ... Please Check 601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of . 187 Ang3 The number of restraints is reported as 102, but no details about these restraints were given in the _refine_special_details section of the cif file. This information can also be provided by making use of the restraint CIF dictionary items. The Ueq values of the following atoms are extremely large(Ueq = > 0.15). Either the occupancy is set too high for these atom, or you might need to explore the possibility that these atoms are involve in some form of disorder: O1W O2W O3W O4W O5W O6W O7W. A large solvent accessible void is present in this structure. What is in there? Has SQUEEZE been used and its use not been reported? Please comment on this void and should you have used SQUEEZE, report this in the main paper, the SI and in the cif file. There should be a verbal description of what has been done including an estimate of the number and nature of 'squeezed out' entities in the _refine_special_details section of the cif file as well as the standard SQUEEZE cif output. |
回复此楼» 猜你喜欢
中南大学易小艺课题组诚招2026申请-考核制博士生
已经有0人回复
-
海南师范大学招收化学博士（光电功能材料课题组招收博士研究生）
已经有10人回复
-
无机化学论文润色/翻译怎么收费?
已经有114人回复
-
求助几个团簇的cif
已经有0人回复
-
急求该反应的详细机理
已经有4人回复
找到一些相关的精华帖子，希望有用哦~
ICEM 中 非结构网格中相关设置问题，求解释！
已经有13人回复
- 求解酸酐与环氧树脂的固化反应原理、结构解释和分子动力学解释，谢谢！
已经有8人回复
- 疲劳是如何产生的
已经有10人回复
- Ni-Cu-P 三元合金的TEM图像是晶粒与非晶的混合网格结构，怎么解释？
已经有26人回复
- 如何在SEM下看见cr23c6碳化物颗粒
已经有10人回复
- 【前沿】晶体中HKL问题
已经有4人回复
- 【求助】求助高手帮忙解释下面结构中连结末端羟基(箭头所指处)为何是波浪线而不是直线
已经有4人回复
- 【求助】单晶测不出来，如何画晶体结构
已经有15人回复
- 【求助】哪位有xp画图命令集的相关中文解释呢
已经有14人回复
- 如何分析单晶的结构
已经有20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