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在步长0.00836°、停留时间8.255ms的条件下,对Jat粉末进行X射线步进扫描,得到较高分辨率的粉末衍射谱图.再运用MonteCarlo模拟退火搜索得到三维晶体结构模型,用Rietveld方法精修晶胞参数.同时用水作溶剂,用降温法培养得到盐酸药根碱(Jat)单晶体,并对其进行X射线单晶衍射结构解析.单晶衍射和粉末衍射解析结果一致表明,该晶体属单斜晶系,P21/c空间群.单晶衍射结构解析得到的晶胞参数为a=7.72,b=12.61,c=20.99,α=γ=90.00°,β=95.0°,Z=4,V=1961.33.粉末衍射结构解析得到的晶胞参数为a=7.69,b=12.55,c=20.89,α=γ=90.00°,β=106.53°,Z=4,V=1933.43.
Under the conditions of 0.00836 ° in step and 8.255ms in residence time, the X-ray scanning of Jat powder was carried out to obtain the powder diffraction spectrum of higher resolution.The 3D crystal structure model was obtained by Monte Carlo simulated annealing search, and the Rietveld method And refinement of the cell parameters.At the same time, water was used as a solvent to obtain Jat single crystal by cooling method and X-ray single crystal diffraction structure analysis was carried out.A single crystal diffraction and powder diffraction analysis results show that the crystal Is a monoclinic, P21 / c space group.The unit cell parameters obtained by single crystal diffraction analysis are a = 7.72, b = 12.61, c = 20.99, α = γ = 90.00 °, β = 95.0 °, Z = 4, V = 1961.3 3. The unit cell parameters obtained by powder diffraction analysis are a = 7.69, b = 12.55, c = 20.89, α = γ = 90.00 °, β = 106.53 °, Z = 4 , V = 1933.43.