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haofeiqi木虫 (正式写手)
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【求助】晶体学报E 的审稿人给了几条修改意见，不知如何解答，请高手指教！！！
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1. The crystal packing of your compound exhibits weak intermolecular interactions (\p---\p and C---H...N), which have to be discussed. So I suggest you the following edition of the Abstract: _publ_section_abstract ; In the title compound, C~13~H~12~ClN~5~, which is a derivative of antitumor agent pazopanib, the indazole and pyrimidine fragments form a dihedral angle of 62.63(5)\%. In the crystal structure, two molecules related by two-fold rotational symmetry are linked into dimers through \p...\p interactions between the indazole systems. Weak intermolecular C---H...N hydrogen bobds assemble further these dimers into columns propagated in direction [001]. ; 2. In view of the above, you need to arrange the Table 1 (Selected geometric parameters) with only one Centroid...Centroid distance, and with definitions of two centroids, Cg1 and Cg2 for C6-C11 and N4/N5/C9/C10/C12, respectively, in the Table' Legend (in your case the Cg1...Cg2 distance is 3.720(2) A). {{{Use an example from another submission: loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cg1 Cg2 3.621(7) . 2_667 y _publ_section_table_legends ; Table 1. Selected geometric parameters (\%A). Cg1 and Cg2 are centroids of C19-C24 and N3/N4/C1-C3 respectively. ; }}} 3. In view of the above, you need to arrange the Table 2 (Hydrogen-bonding geometry) with the details of only one weak C13---H13...N2(i) interaction. {{{Use an example from another submission: loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # Short contacts # ===== ======== # D H A D-H H...A D...A D-H...A symm publ # - - - --- ----- ----- ------- ---- ---- C6 H6A N1 0.97 2.52 3.382(3) 169 1_455 yes 4. In view of the above, you need properly edit the Comment, discussing weak intermolecular interactions and citing Tables 1 and 2. In the Comment, you need also cite all papers mentioned in _related_literature section. 5. In _related_literature section, add one more citation, namely, Sloan et al. (2008). 6. You need to re-draw Fig. 1 with the atomic displacement ELLIPSOIDS. 7. In CIF, use the following software' lines: _exptl_absorpt_process_details 'CrystalClear (Rigaku/MSC Inc., 2005)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL (Bruker, ????)' and provide the full Reference for (Bruker, ????). |
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5楼2010-10-17 14:05:17
haofeiqi
木虫 (正式写手)
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2楼2010-10-17 12:26:32
3楼2010-10-17 13:30:43
haofeiqi
木虫 (正式写手)
- 应助: 0 (幼儿园)
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帝夫:感谢您的回复~ 2010-10-17 23:50:33
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呵呵，小弟会编辑CIF文件，只不过我的cif文件里面没有氢键和分子弱相互作用数据，我问做晶体的老师了，他说没有氢键数据，那么编辑是从哪看到氢键数据和分子的弱相互作用的呢？我该如何添加这些数据呢？ 还有编辑所给的第二个修改意见小弟看不太懂， 2. In view of the above, you need to arrangethe Table 1 (Selected geometric parameters) with only one Centroid...Centroid distance, and with definitions of two centroids, Cg1 and Cg2 for C6-C11 and N4/N5/C9/C10/C12, respectively, in the Table' Legend (in your case the Cg1...Cg2 distance is 3.720(2) A). {{{Use an example from another submission: loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Cg1 Cg2 3.621(7) . 2_667 y _publ_section_table_legends ; Table 1. Selected geometric parameters (\%A). Cg1 and Cg2 are centroids of C19-C24 and N3/N4/C1-C3 respectively. ; }}} 麻烦这位大侠能帮忙具体说一下吗？谢谢！！！！ |
4楼2010-10-17 13:41:52
