| 查看: 287 | 回复: 1 | |||
| 当前主题已经存档。 | |||
[交流]
B、C类错误求助
|
|||
|
数据不是很好，修了以后，检查有错误，求解决办法 Alert level B PLAT220_ALERT_2_B Large Non-Solvent N Ueq(max)/Ueq(min) ... 3.80 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for S2 PLAT417_ALERT_2_B Short Inter D-H..H-D H71 .. H101 .. 1.61 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H111 .. H122 .. 1.45 Ang. ________________________________________ Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.16 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.44 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Cu1 - O1 .. 6.41 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C30 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C19 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C28 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 17.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 10 PLAT395_ALERT_2_C Deviating X-O-Y Angle from 120 Deg for O12 145.20 Deg. ________________________________________ Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C30 H36 Cu1 N6 O12 S2 Atom count from _chemical_formula_moiety:C30 H60 Cu1 N6 O24 S2 |
回复此楼» 猜你喜欢
大连化物所招收有机背景的博士候选人
已经有0人回复
-
在MOF中，有没有羧基参加配位的情况
已经有2人回复
-
无机化学论文润色/翻译怎么收费?
已经有239人回复
-
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
-
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3人回复
chemxiaozhu
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 478.2
- 红花: 1
- 帖子: 74
- 在线: 17.6小时
- 虫号: 519721
- 注册: 2008-03-06
- 性别: MM
- 专业: 配位化学
2楼2008-03-07 09:55:42