求帮助解释checkcif中的错误 Large Average Ueq of Residue Including
本人是有机化学专业的,最近打出的单晶有几个A类和B类错误
Alert level A
PLAT260_ALERT_2_A Large Average Ueq of Residue Including O7 0.202 Check
PLAT260_ALERT_2_A Large Average Ueq of Residue Including O8 0.206 Check
Alert level B
PLAT260_ALERT_2_B Large Average Ueq of Residue Including S1 0.180 Check
PLAT260_ALERT_2_B Large Average Ueq of Residue Including S3 0.193 Check
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.02245 Ang.
PLAT987_ALERT_1_B The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
O7,O8都是配合物中游离四氢呋喃的氧原子,S1, S3是游离三氟甲磺酸根中的硫原子,有人说这种解释一下就可以了,求助如何解释。B类错误中第三个我看不懂,这种是啥错误呢,如何解释 返回小木虫查看更多
今日热帖
那请问A类和B类中“Large Average Ueq of Residue Including”这种错误能否解决呢?如果没法解决是如何解释的呢
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