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wxmyy_chem木虫 (著名写手)
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[交流]
求教CIF两个B类问题的解决方法
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准备投ACTA的数据有两个B类错误 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) 4.26 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C11 ________________________________________ PLAT222 Type_3 Test Ueq(max)/Ueq(Min) range for H atoms in non-solvent ________________________________________ This test reports on a larger than usual range of U(eq) values for hydrogen atoms in the non-solvent/anion part of the structure. Possibe causes are: 1 - disorder, e.g. in t-butyl moieties. 2 - poor data, not adequate for the refinement of individual displacement parameters. 3 - Misplaced hydrogen atoms (i.e. there is no density at the position where one of the H-atoms is positioned). ________________________________________ PLAT242 Type_2 Test for Unusually Low U(eq) as compared with bonded neighbors ________________________________________ 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. 哪位达人可以帮助一下，留下邮箱我把数据发给达人。谢过 |
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