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【求助】求高人指点迷津
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我是个菜鸟，投了ACTA E,编辑给回复了，理解的不太好。那位好人给解释些我需要做点什么 Please find attached the final *.res file I obtained. I have added the manner in which to get the hydrogen bonds and which are then automatically added to the CIF. I also refined the C-C distances in the isopropyl groups with distance restraints. As the absolute configuration is unknown then you can merge the Friedel pairs using the MERG 4 instructruction. The final C Alerts I got with checkcif are reasonable. It would suggest you make Fig. 1 as the view of the molecular structure of the first molecule with the labels. Provide a Fig. 2 with all four molecules but just label the O atoms in all foru molecules and a Fig. 3 showing the crystal packing with the O-H...O hydroge bonds. Omit all the C-bound H-atoms to do this. If you have the program PLATON you will find it is easy to do this. |
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2楼2011-01-03 20:01:30
3楼2011-01-05 09:47:38
