邻羟基苯基二丙基膦酸酯粉末晶体X射线衍射数据的指标化研究

A Study On the Indexing of X-ray Powder Diffraction Data of Dipropyl-(2'-hydroxy phenyl) Phosphate

本文根据改进的尝试法,使用FORTRAN77语言分别对六方、四方、正交、单斜和三斜晶系编写了粉末X射线衍射数据的指标化程序,并进行了有效验证.即使在因偶然或系统消光而失去某些衍射线的情况下,该程序亦能有效地确定粉末X射线衍射数据的指标.本工作使用改进的尝试法成功的指标化了未知晶系粉末样品邻羟基苯基二丙基磷酸酯的粉末X射线衍射数据.由指标化程序得到的晶胞参数,最后用最小二乘法进行精化.其结论如下:粉末晶体样品属于单斜晶系,α=14.0986(12)A,b=9.0289(76)A,c=13.6004(19)A,β=111.747(65)°,z=4,D_(obs)=1.070 g·cm^(-3),D_(cal)=1.0664g·cm^(-3),M_(20)=7.1,该粉末晶体样品所属空间群可能为10-C_(2h)~'-p(2/m).

Programs, based on improved trial-and-error methcd, have been written in Fortran 77 for the indexing of X-ray powder diffraction data of hexagonal, tetragonal, orthorhombic, monoclinic and triclinic crystal System and tested with concrete examples.These programs are efficient when some lines disappeared by either accident or systematic absence.In this paper, the X-ray powder diffraction data of unknown Crystal Systems of dipropyl-(2-hydroxy phenyl) phosphate have been indexed Successfully by the improved trail-and-error method.The lattice parameters solved from the indexing program, have been refined by the least squares method.The conclusions are as follow: The crystal of dipropyl-(2-hydroxy phenyl) phosphate belongs to monoclinic crystal system with cell dimensions, a, b, e, β z, Dobs and Dcal are equal to 14.0986(32) A, 9.0289(76) A, 13.6004(19)A 111.747(65)° , 4, 1.070 g cm^(-3) and 1.0664 g cm^(-3).The M_(20) is equal to 7.1.The space group may be 10-C′_2h-p^2.