Crystal structure determination of molecular compounds from conventional powder diffraction data: Trimeric silver(I) 3,5-dimethylpyrazolate
Crystal structure determination of molecular compounds from conventional powder diffraction data: Trimeric silver(I) 3,5-dimethylpyrazolate
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根据常规粉末衍射数据测定分子化合物的晶体结构：三聚银(I) 3,5-二甲基吡唑酸盐
DOI：
10.1017/s0885715600009738
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发表时间：
1998
影响因子：
0.5
通讯作者：
A. Sironi
中科院分区：
文献类型：
--
作者：
N. Masciocchi;P. Cairati;A. Sironi
在没有单晶的情况下，银（I）3，5-二甲基吡唑，[Ag（dmpz）]3，已通过从头算X射线粉末衍射，使用常规的实验室数据进行结构表征。晶体为三斜晶系，P1，a=8.0876（10），B=11.1204（13），c=11.6136（16）°，α=68.293（6），β=78.350（7），γ=81.243（6）°。该结构已经通过Patterson、差分傅立叶和几何建模求解，并最终通过Rietveld方法在17<2θ<103°范围内的4300次观测中精确到Rp=0.068，Rwp=0.085和RF=0.055。每个分子由Ag（dmpz）片段的环状三聚体组装体组成，其中dmpz配体以外双齿模式桥接非键合的Ag. Ag边缘。
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) Å, 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 Rp=0.068, Rwp=0.085, and RF=0.055, for 4300 observations in the 17<2θ<103° range. Each molecule consists of a cyclic, trimeric assembly of Ag(dmpz) fragments, with the dmpz ligand bridging, in the exo-bidentate mode, nonbonded Ag…Ag edges.