| 查看: 1125 | 回复: 3 | |||
qiushui12木虫 (著名写手)
|
[求助]
cif check 结果郁闷，希望高手帮助指导
|
|
Alert level A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.758 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.89 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 269.68 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 97.69 Perc. PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ? PLAT054_ALERT_1_A Medium Crystal Dimension Missing (or Error) ... ? PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ? PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.76 PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? Alert level B PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ? PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.65 Ratio PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Na -- O1 .. 18.00 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Na -- O2 .. 16.50 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Na -- N2 .. 15.08 su |
回复此楼» 猜你喜欢
MOF合成
已经有0人回复
-
请问各位大佬ACS投稿状态这样是成功了吗？
已经有6人回复
-
无机化学论文润色/翻译怎么收费?
已经有175人回复
» 本主题相关价值贴推荐，对您同样有帮助:
多个晶体的cif合并到一个cif内无法check cif?
已经有4人回复- 求助cifcheck！！
已经有4人回复
- check cif--5 报告 错误 请高手帮忙看看！
已经有8人回复
- CHeckcif中的两个A错误，不知道是什么原因， 如何解决，请高手指点
已经有10人回复
- check cif 出问题了 请高手指教，急啊！
已经有4人回复
- 【求助】check CIF时遇到的一个错误 高手请进来指导一下
已经有14人回复
- 【求助】cif check
已经有9人回复
- 【求助】cif check A,B类错误
已经有5人回复
【答案】应助回帖
★
qiushui12(金币+20): 2011-05-22 07:25:26
drg1984(金币+1): 能具体指明是那些项就更好了！ 2011-05-22 08:15:26
qiushui12(金币+20): 2011-05-22 07:25:26
drg1984(金币+1): 能具体指明是那些项就更好了！ 2011-05-22 08:15:26
|
下面这些问题都是因为你没有填写cif中的一些项目导致的，容易解决: SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 0.758 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.89 PLAT043_ALERT_1_A Check Reported Molecular Weight ................ 269.68 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 97.69 Perc. PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ? PLAT054_ALERT_1_A Medium Crystal Dimension Missing (or Error) ... ? PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ? PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.76 PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ? Alert level B PLAT052_ALERT_1_B Info on Absorption Correction Method Missing ... ? PLAT093_ALERT_1_B No su’s on H-atoms, but refinement reported as . mixed |
2楼2011-05-21 21:47:28
qiushui12
木虫 (著名写手)
- 应助: 17 (小学生)
- 金币: 3183.4
- 散金: 20
- 红花: 2
- 帖子: 1079
- 在线: 896.8小时
- 虫号: 341040
- 注册: 2007-04-08
- 性别: GG
- 专业: 金属有机化学
3楼2011-05-22 07:55:50
4楼2011-05-23 16:08:02