单晶结构解析技巧(国外英语资料).doc

单晶结构解析技巧(国外英语资料) Single crystal structure analysis technique 1. In general, the treatment of H atoms is given by the authors (1) generally through the theory plus H, the temperature factor is fixed value, and can be checked by INS and other documents (2) H atoms on water molecules can be obtained by Fourier syntheses (3) check the theory that the H atoms are correct, mainly looking at the direction of the H atom. If incorrect, the deletion is then synthesized by Fourier syntheses (4) check whether the parameters such as bond length, bond angle, temperature factor and so on of H atom are normal. It is easiest to see the rationality of the H bond by examining whether the H bond is reasonable in molecules or molecules (5) skills: sometimes H atoms obtained by Fourier syntheses is correct, one can calculate the temperature factor parameter is not normal, then the parameters can be fixed after finishing (as in INS in the H atom with afix before 1, followed by afix 0) (6) what do you think of the method and experience? Two Mr. Hu, how do you solve the following problem? Thank you very much。 220_ALERT_2_B, Large, Non-Solvent, C, Ueq (max), /Ueq (min)... 3.70 Ratio 222_ALERT_3_B, Large, Non-Solvent, H, Ueq (max), /Ueq (min)... 4.97 Ratio 342_ALERT_3_B, Low, Bond, Precision, on, C-C, bonds (x 1000), Ang... 49 The B level tip certainly counts. Suggest you put H undo, thermal ellipsoid to C not too intensive deformation and bond length normalization. If you cant do it, you need to see the space group The diffraction point variable ratio is too small And even trace to the raw data, admission parameters and processing, etc.. These rough views are for reference only. How about that? Three When painting in XP, there are only a few parts that want to grow another symmetrical part. Im finished with envi, and then sgen grows out, but its different from the symmetrical information displayed by symm. For example: I according to the results of envi, with sgen O1 4555 is O1A, not O1D, th