邻羟基本基二乙基膦酸酯粉末晶体射线衍射数据的指标化研究

A Study on the Indexing of X-Ray Diffraction Values of powder specimens for Diethyl-(2'-Hydroxy Phenyl) Phosphate

本文提出了简单、直接的改进尝试法,它适用于六方、四方、正交、单斜和三斜晶体的粉末衍射数据的指标化,该方法在偶然或系统消光失去衍射的情况下,也能有效地指标化粉末衍射数据,作者在改进尝试法的基础上采用 FORTRAN77计算机语言编写了程序,并用具体实例进行了验证。作者用改进尝试法成功地指标化了未知晶系邻羟基苯基二乙基膦酸酯粉末晶体的X射线衍射数据,由指标化程序得到的点阵参数最后用最小二乘法作了精化,其结果如下α=12.8705(01)A,b=8.6118(37)A,c=11.4123(40)A,β=92.942(77)°s=,4,M_(20)=6.11,D_(obs)=1.218,D_(cal)=1.210,空间群为G_(2h)~1-P 2/m,C1/2-P2或C_s^1-Pm.

The paper presents an improved trial-and-error method which has beensimply directly indexed for powder diffraction values of hexagonal, tetragonal, orthorhombic, monoclinic and triclinic substants. The programs based on the impr-oved trial-and-error method have been written in FORTRAN77 and tested in Co-ncrete examples, The X-ray diffraction values of powder specimens of unknowncrystal system of diethyl-(2′-hydroxy phenyl) phosphate have been indexed succe-ssfully by the programs, The lattice parameters obtained have been refined byleast-squares method. The conclusions are as follows: the crystal of diethyl-(2′-hydroxy phenyl) phosphate belongs to monoclinic system with cell dimensions a = 12.8705 (01) A, b = 8.6118 (37)A, c = 11.4123 (40) A, β= 92.942 (77)°, Z=4, D_(cal)=1.210, D_(obs)=1.218. the figure of merit is equal to 6.11, The spacegroup is C_(2h)~1-P 2/m, C_2~1-P2, or C_s^1-Pm.