| 查看: 586 | 回复: 2 | |||
[交流]
【求助】请教进行checkCIF/PLATON时 ，这样的A类错误怎么处理，请高手指点一二
|
|
在进行checkCIF/PLATON 时，第一次碰见这种A类错误，怎么处理的哈，。 崩溃中，。 PLAT731_ALERT_1_A Bond Calc 2.9343(19), Rep 2.9340(2) ...... 9.50 su-Ra BA1 -O1 1.555 13.566 # 1 PLAT731 ________________________________________ PLAT731 Type_1 Test for consistency of Bond su's and Coordinate su's in CIF ________________________________________ A large ratio of the reported and calculated bond s.u.'s is found. The use of a DFIX instruction might cause such a warning since calculated s.u.'s are based on reported variances only. Note_1: su's on the unit-cell dimensions are taken into account in the calculation of expected su's. This may result in large differences between expected and reported su's when this contribution is not included in the reported su's, in particular for inaccurate unit-cells. Note_2: Another source for the discrepancy between calculated and reported su's can be that the validation software has access only to the variances of the refined parameters as opposed to the full co-variance matrix used by e.g. SHELXL for the calculation of derived parameters with associated su's. Constrained/restrained refinement may cause largei co-variances. 没有加任何指令，出现上述情况，而且不是在加氢后出现的，请高手指点一二。 [ Last edited by novayeyu on 2010-11-30 at 19:35 ] |
回复此楼» 猜你喜欢
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
-
无机化学论文润色/翻译怎么收费?
已经有163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4人回复
-
Mn Me3TACN
已经有5人回复
-
求助最新的CCDC数据库升级包
已经有0人回复
-
高中化学教师求助：配合物一水硫酸四氨合铜的紫外可见吸收光谱数据
已经有0人回复
-
ACS omega，返修返回去目前为in peer review，求助进度问题
已经有2人回复
2楼2010-11-30 21:42:45
3楼2010-11-30 23:21:33
