单晶结构解析技巧(国外英语).docVIP

单晶结构解析技巧(国外英语资料) Single crystal structure analytical technique 1. Usually, the authors of the treatment of H atoms are given (1) the temperature factor is fixed by theory plus H, which can be viewed through the INS and so on (2) the water molecules on the H atoms by Fourier syntheses (3) the H atoms that are added to the examination theory are correct, mainly in the direction of H atoms. If not correct then delete by Fourier syntheses was synthesized (4) check whether the key length of H atom, key Angle, temperature factor and other parameters are normal. It is easy to see the rationality of the H key by examining whether the H bonds in the molecules or molecules are reasonable (5) techniques: sometimes through Fourier syntheses of H atoms are correct, can calculate the temperature factor becomes abnormal, can be fixed again after its parameters refinement (such as in front of the INS in the H atoms by afix 1, then add afix 0) (6) what do you think? 2. Mr. Hu, whats the solution to the problem? Thank you. 220_ALERT_2_B Large non-current C Ueq (Max)/Ueq (min)... 3.70 thewire 222_ALERT_3_B Large non-regenerated 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 step is of course taken seriously. It is recommended that you undo the H, and the ellipsoid of the heat and the key is normal. If you cant do it, you have to look at the space group, right? The diffraction point variable is too small, right? The admission parameters and processing of raw data are traced. How about these rough comments for reference? 3. In XP, there is only one part of the picture that wants to grow another symmetrical part. Im done with envi, and then sgen comes out, but its not the same as symm. For example: I used sgen O1 4555 for the results of the envi to get O1A instead of O1D, which is different from the notes in the literature. How to unify it? Its a big problem. Xp is numbered in sequence, and the first sgen is A, in turn. If you w