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[求助]
求大佬幫忙看下，加氫及精修方式的描述是否正確 已有1人參與
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在一個(gè)晶體精修中，水和羥基上的H是通過(guò)Q峰確定，并直接精修的，沒(méi)有限制O-H的鍵長(zhǎng)，C上的H是通過(guò)“Add H”操作直接產(chǎn)生的，但ins文件中有“Bond $H”命令，不指導(dǎo)這個(gè)命令是限制什么的？ 現(xiàn)在審稿人要求對(duì)水及羥基上H的精修與其它H的精修分開(kāi)來(lái)描述，具體意見(jiàn)“1. Section 2.3 of the manuscript states, not quite correctly, that H atoms in both structures were located geometrically and refined isotropically. This should be corrected to indicate that the water and hydroxyl H atoms were refined independently and the rest were placed at geometrically established positions and refined as riding atoms. It is important to indicate that the important H atoms, H1 and H2, were located experimentally -- or not, as the case may be.” 查閱了些資料，把描述改成了“Hydrogen atoms of water and hydroxyl were positioned using the difference Fourier maps and refined without extra constraints, while other H atoms were located geometrically and refined as riding atoms. All H atoms are refined isotropically.”不知道這樣的描述是否正確，還請(qǐng)大佬指點(diǎn)，謝謝。 |
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【答案】應(yīng)助回帖
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修改的描述可以的，不過(guò)水和羥基的氫可以把具體氫原子列出來(lái)。 以下是BOND指令含義（見(jiàn)SHELX官網(wǎng)） BOND atomnames BOND outputs bond lengths for all bonds (defined in the connectivity list) that involve two atoms referenced on the same BOND instruction. Angles are output for all pairs of such bonds involving a common atom. A BOND instruction with no parameters outputs bond lengths (and the corresponding angles) for all bonds in the connectivity table, and 'BOND $H' on its own includes all bonds to hydrogens as well (but since the hydrogens are not included in the connectivity table, bonds involving symmetry equivalent hydrogens are not included). Other element names may also be referenced globally by preceding them with a '$' on a BOND instruction. BOND is set automatically by ACTA, and the bond lengths and angles are written to the .cif file. Note that the best way to calculate B-H-B angles is with RTAB! |
2樓2024-06-23 21:27:23
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