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penguin2788金虫 (小有名气)
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有CIF和list文件如何看是如何加氢，s.u.s是什么？
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各位虫友们你们好，我是新手，前不久找人给解了一个晶体，投ACTA C后，编辑来信The exptl_refinement text does not agree with reality. The authors should supply a correct text. The N-H and water H-atoms are riding, not refined. The applied restraints are inactive because of the riding constraint. The definition of U for N-H is not mentioned (1.2), the U for CH is wrong (1.2). If indeed the NH and OH were found in difference maps and refined with restraints, this is at least not what was done in the final cycles, so full and correct details are required. The 6 restraints should be removed from the CIF (incl. D flags in the coordinates) and the crystal data. 我的这个化合物有NH2，H2O和CH2，我不知道是如何加氢的，当时自己描述为The H atoms bonded to atoms N1 and N2 were located in a difference map and refined freely. Water H atoms were located in a difference Fourier map and their positions were refined with geometric restraints of O—H = 0.85 (1) A ˚ , with Uiso(H) = 1.5Ueq(O). Other H atoms were placed in calculated positions, with C—H = 0.97 A ˚ , and refined as riding, with Uiso(H) = 1.5Ueq(C). 。请问各位虫友，我现在有当初请人解的CIF文件和list,res等文件如何看出是如何加氢的？ Uiso(H) = 1.5Ueq(O)之类的又去哪里看？ 另外审稿人还问到：Table 3: "experimental error" implies some indication of s.u.s should be given in Table 3, otherwise we do not have any idea if the values are indeed inside or outside the error range, but the table does not have s.u.s. Can s.u.s be included? 不知道s.u.s是什么？知道的虫友帮助一下。 [ Last edited by penguin2788 on 2009-9-17 at 19:50 ] |
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penguin2788(金币+1,VIP+0):非常感谢您的帮助 9-17 19:48
eeqeeq0002(金币+1,VIP+0):谢谢参与 9-17 19:53
penguin2788(金币+4,VIP+0):以前的帖子接着给你金币 11-12 13:27
penguin2788(金币+1,VIP+0):非常感谢您的帮助 9-17 19:48
eeqeeq0002(金币+1,VIP+0):谢谢参与 9-17 19:53
penguin2788(金币+4,VIP+0):以前的帖子接着给你金币 11-12 13:27
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有CIF就可以了。 氢原子通常是理论加氢和差值加氢。 理论加氢时程序默认键长值，常规的如：sp1--0.98, sp2--0.97, sp3--0.96, N-H 0.86, NH20.90, -O-H 0.85, OH2 0.82等等。 看看CIF中氢的键长是不是这样的固定值，如果是则是理论加氢，如果不是 （比如 O--H 0.8225 ）就是差值加氢。 在CIF的原子列表里， 元素种类后面的第四项是原子的温度影子U，如： O5 O 0.16193(14) 0.0846(2) 0.42483(6) 0.0589(4) Uani 1 1 d . . . H51 H 0.0784 0.0284 0.4131 0.088 Uiso 1 1 d R . . H52 H 0.1958 0.1663 0.4021 0.088 Uiso 1 1 d R . . 用H的U（例0.088）除以O的U（例0.0589），可以算出Uiso(H)的倍率是多少。 s.u.s是偏差 [ Last edited by monoclinic on 2009-9-17 at 20:10 ] |
2楼2009-09-17 18:37:22
penguin2788
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3楼2009-09-17 19:50:31