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求大佬帮忙看下，加氢及精修方式的描述是否正确 已有1人参与
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在一个晶体精修中，水和羟基上的H是通过Q峰确定，并直接精修的，没有限制O-H的键长，C上的H是通过“Add H”操作直接产生的，但ins文件中有“Bond $H”命令，不指导这个命令是限制什么的？ 现在审稿人要求对水及羟基上H的精修与其它H的精修分开来描述，具体意见“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.” 查阅了些资料，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.”不知道这样的描述是否正确，还请大佬指点，谢谢。 |
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修改的描述可以的，不过水和羟基的氢可以把具体氢原子列出来。 以下是BOND指令含义（见SHELX官网） 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楼2024-06-23 21:27:23
