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Crystal structure determination of molecular compounds from conventional powder diffraction data: Trimeric silver (I) 3,5-dimethylpyrazolate

机译:从常规粉末衍射数据确定分子化合物的晶体结构:三聚3,5-二甲基吡唑银(I)

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摘要

In the absence of single crystals silver(I) 3,5-dimethylpyrazolate, [Ag(dmpz)]_3, has been structurally characterized by ab initio X-ray powder diffraction, using conventional laboratory data. Its crystals are triclinic, p1, with a=8.0876(10), b=11.1204(13), c=11.6136(16)A, α =68.293(6), β=78.350 (7), and γ=81.243(6)°. The structure has been solved by Patterson, difference Fourier, and geometrical modeling, and ultimately refined by the Rietveld method down to R_p=0.068, R_wp=0.085, and R_F=0.055, for 4300 observations in the 17<2θ<103° range.
机译:在不存在单晶的情况下,使用常规实验室数据已通过从头开始的X射线粉末衍射在结构上表征了3,5-二甲基吡唑啉银(I)[Ag(dmpz)] _ 3的结构特征。它的晶体是三斜晶的,p1,a = 8.0876(10),b = 11.1204(13),c = 11.6136(16)A,α= 68.293(6),β= 78.350(7),和γ= 81.243(6) )°。结构已通过Patterson,差分傅立叶和几何建模解决,并最终通过Rietveld方法精炼到R_p = 0.068,R_wp = 0.085和R_F = 0.055,可在17 <2θ<103°范围内进行4300次观测。

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