| 查看: 1051 | 回复: 13 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 id089 的 1 个金币 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
请高手解决6类cif问题！
|
|||
|
请高手帮忙实际解答一下下面这几类问题，谢谢 每类问题奖励1金币，请斑竹帮忙分配，谢谢勤劳的斑竹！ 241_ALERT_2_A Check High Ueq as Compared to Neighbors for N1 761_ALERT_1_A CIF Contains no X-H Bonds ...................... ? 762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ? #============================================================================== 201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 3 341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 70 731_ALERT_1_B Bond Calc 2.18(5), Rep 2.181(10) ...... 5.00 su-Ra CO2 -N1 1.555 3.665 731_ALERT_1_B Bond Calc 2.18(5), Rep 2.181(10) ...... 5.00 su-Ra CO2 -N1 1.555 18.546 731_ALERT_1_B Bond Calc 1.48(6), Rep 1.483(10) ...... 6.00 su-Ra N1 -C2 1.555 1.555 731_ALERT_1_B Bond Calc 1.49(5), Rep 1.485(10) ...... 5.00 su-Ra N1 -C1 1.555 1.555 |
回复此楼» 猜你喜欢
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
-
无机化学论文润色/翻译怎么收费?
已经有225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
-
【2026 考研调剂】哈尔滨工程大学 招收学硕调剂生（英语一、数学一）
已经有0人回复
-
四川轻化工大学化学与环境工程学院 付昱教授课题组招收调剂硕士研究生
已经有11人回复
-
青岛科技大学—国家万人计划领军人才团队—招收2026级博士生
已经有0人回复
|
谢谢jpzou，现在checkcif下来只有下面一系列问题了，A类、B类问题各只有一个了，不知道有朋友能解决不。顺带说明，我用过了ISOR 0.001，但是没消除201这类问题。 241_ALERT_2_A Check High Ueq as Compared to Neighbors for N1 #============================================================================== 201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 3 #============================================================================== 041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? 066_ALERT_1_C Predicted and Reported Transmissions Identical . ? 068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? 202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent ......... 1 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O1 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O2 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O3 243_ALERT_4_C High 'Solvent' Ueq as Compared to Neighbors for O4 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Si1 302_ALERT_4_C Anion/Solvent Disorder ......................... 24.00 Perc. 341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 15 360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1 - C2_s ... 1.35 Ang. 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg. CO1 -O1 -AL1 18.545 1.555 18.545 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg. CO1 -O2 -AL1 2.655 1.555 2.655 779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 0.00 Deg. CO1 -O4 -AL1 11.666 1.555 11.666 796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O2 802_ALERT_4_C CIF Input Record(s) with more than 80 Characters ! 912_ALERT_3_C # Missing FCF Reflections Above STh/L= 0.600 21 #============================================================================== 793_ALERT_2_G Check the Absolute Configuration of P1 ..... R 860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 #============================================================================== [ Last edited by id089 on 2008-7-7 at 16:59 ] |
13楼2008-07-07 16:54:34
2楼2008-07-04 21:49:57
3楼2008-07-04 22:34:14
4楼2008-07-05 05:59:21
20