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mlma金虫 (正式写手)
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[求助]
紧急求助---发表文章中遇到问题求助
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我已经改过几次了，实在是弄不好，求求哪位高人帮我处理一下。Compound 9化合物的晶体质量不太好。 三个晶体数据见附件。 问题是： compound 9, . The parameter shift to su ratio of 2.952 means the refinement has currently not reached convergence. As such further refinement cycles are required until this value reaches zero (or at least very close). >Some of the displacement parameters of the disordered atoms are still very poor (any which appear as large flat discs when viewing the displacement parameter plots). It is worth using some restraints up to perhaps leaving those atoms isotropic. These poor displacement parameters might be caused by constraining atoms to lie at the same position when from the data this is actually unlikely to occur. There are still some unlikely bond lengths and angles in the disordered parts for which the use of some geometrical restraints should be used. > >Compound 8, has some unlikely geometries of the hydrogen atoms of the water molecules (such as the 45 degree H-O-H angle around O2W). Check and adjust. > >Compound 10, appears to still have a charge imbalance, perhaps caused by a lack of hydrogen atoms (The asymmetric unit currently has the following charged species: just one zinc 2+ cation, but two methoxy anions as well as two carboxylate groups). Check and adjust. |
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mlma
金虫 (正式写手)
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11楼2012-01-14 19:12:11
【答案】应助回帖
★ ★
感谢参与，应助指数 +1
lichun1210(金币+2): 感谢回帖交流~ 2012-01-12 23:20:24
mlma(金币+20): ★有帮助 2012-01-13 08:16:17
感谢参与，应助指数 +1
lichun1210(金币+2): 感谢回帖交流~ 2012-01-12 23:20:24
mlma(金币+20): ★有帮助 2012-01-13 08:16:17
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8和10我弄了一下，就是把有的氧原子重新加H了，你看看符合要求否。 8，http://good.gd/1878189.htm 10，http://good.gd/1878190.htm |
2楼2012-01-12 22:05:07
mlma
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3楼2012-01-13 08:07:39
mlma
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4楼2012-01-13 08:17:00