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晶体方面修改稿如何答复
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The paper of Zhang is interesting contribution, with complementary chemical and structural study for drug essential system. I like this paper and I note sound technical quality, very good organization of manuscript and relevant discussion, which is comprehensible and alive. Crystal structure determination is an significant part of this study and the results of X-ray study and subsequent calculations are of high quality. Such study perfectly matches area of the journal. I would like to support publication of this work after appropriate revision. 1) In my opinion, description of crystal structure "FEB-2MI" needs much improvement. In the present form it is too misty and is hardly acceptable: it is difficult to follow chemical essense and nature of the compound. In fact, one can find that this so-called "FEB-2MI salt (1:0.5)" chemically is ionic imidazolium hydrogen carboxylate and comprises complex anion formed by very strong symmetrical H-bond. This bond, which is primary force for this structure, is missed in Table 2, as well as in any of the paper figures (only in supplementary Fig. S6). Meanwhile, formation of such kind salt could be greatly anticipated from basic chemical considerations: dense packing of C2v (or inversion symmetry, due to disorder) symmetric imidazolium cations (two equivalent strong H-bond donors) could be best achieved in a combination with singly charged C2v (or inversion) symmetric anions, giving rise H-bonded chains. This works in many closely related cases: for example, combination of imidazole and weakly acidic thiazolyl oxime (see Zhurnal obschei khimii (Russ. J. Gen. Chem.) , 66(6), 1996, pp. 989-993) provides chemically exactly the same imidazolium hydrogen oximate. Figure 2 should be revised is order to demonstrate these chains, as main supramolecular feature. In the Abstract, "two deprotonized FEB anion interacts with a protonized 2MI cation" is incorrect: there is no ""two deprotonized FEB anions" but singly charged centrosymmetric hydrogen carboxylate anions [H(X)2]-. 2) There are many mistakes, too free definitions and laboratory jargon, which should be corrected. "FEB guest free", Title of the paper "Improving the solubility via salts" and other places are examples of such items. "2-methylimidazole and di-2-pyridylamine are an excellent charge transfer organic bases" (page 3) is incorrect (charge transfer has other meaning); "The disordered 2MI cations lie on the crystallographic 2-flod axis" is wrong since no 2-fold axis symmetry is present in triclinic group P-1. 2MI cations are equally disordered across a center of inversion. 3) Short comment of the disorder of imidazolium cation should be added to the refinement section (was refined freely with anisotropic thermal parameters and partial occupancy factors set at 0.5). In Table 1, the index ranges may be omitted (this info is senseless for CCD data collection). Instead, please add total number of reflections and number of unique reflections. 4) For structure of FEB-DPA, resolution of the dataset (to 25.0) satisfies common demands for the small molecule crystallogrpaphy only at the lowest level. Re-refinement of the structure against dataset of better resolution is advised. Just unset current SHEL or OMIT instructions - the present data allow at least 26.0 deg cut-off, with much better data to parameter ratio and subsequent parameters such as s.u. values. 就第一条意见没大看懂 如何答复 |
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