| 查看: 517 | 回复: 2 | |||
[交流]
【求助】C,G类错误 已有2人参与
|
|
各位高手帮忙看一下这些该怎么改正啊，我也不懂精修什么的，第一次做单晶，麻烦你们了，谢谢！ Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.38 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uso(min) ... 4.26 Rati PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT412_ALERT_2_C Short Intra XH3 .. XHn H22B .. H23B .. 1.89 Ang. PLAT414_ALERT_2_C Short Intra D-H..H-X H3B .. H6A .. 1.95 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3A ... ? PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated .......... ! PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C H4 O --------------------------------------------------------------------------------Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 25.28 From the CIF: _reflns_number_total 4186 Count of symmetry unique reflns 2536 Completeness (_total/calc) 165.06% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1650 Fraction of Friedel pairs measured 0.651 Are heavy atom types Z>Si present no PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C6 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C9 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C10 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C12 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C13 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C14 (Verify) S |
回复此楼» 猜你喜欢
首都师范大学化学系田洋课题组专硕招调剂生
已经有10人回复
-
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
-
无机化学论文润色/翻译怎么收费?
已经有83人回复
-
天津理工大学
已经有0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
» 本主题相关价值贴推荐，对您同样有帮助:
- 小弟想投单晶学报E，但有三个G类错误，请各位大虾们不吝赐教。。。
已经有3人回复
- vasp跨节点运行出错，mpiexec_node-1 (handle_stdin_input 1089)
已经有5人回复
- td做激发态优化出错
已经有19人回复
- 【求助】siesta进行ordern计算出错求助
已经有4人回复
- 【求助】有很多错误的程序，找不出来了
已经有18人回复
- 【求助】请教各位关于c，G类错误要不要修改
已经有7人回复
- 【求助】求教对CIF文件中2个A类错误的解释
已经有8人回复
hjh509
铁杆木虫 (职业作家)
- CMEI: 1
- 应助: 46 (小学生)
- 金币: 7743.1
- 散金: 35
- 红花: 23
- 沙发: 120
- 帖子: 3915
- 在线: 327.5小时
- 虫号: 797728
- 注册: 2009-06-23
- 专业: 有机金属化学
2楼2010-08-23 08:19:06
3楼2010-08-23 08:34:52
