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倚门回首金虫 (小有名气)
小木虫
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[交流]
【求助】cif B类错误
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PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C6 解释;The U(eq) value of an atom is compared with the average U(eq) for non-hydrogen atoms bonded to it. Large differences may indicate that the wrong atom type was assigned (e.g. N instead of O). False alarms may occur for terminal groups such as the t-butyl moiety. PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.57 Sigma 解释：This test checks whether a refined extinction parameter is meaningful i.e. whether its value is significantly larger than its corresponding s.u. If not, this parameter should be removed from the model and the structure refined without this meaningless additional parameter. The current default gives a warning when its value is within 3.33 s.u. SHELXL97-2 will not allow negative values leading to ill-convergence and non-zero maximum shift/error values: remove extinction parameter from the refinement. |
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