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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).
In this paper, according to the improved trial method, the author uses the FORTRAN77 language to write and validate the X-ray powder diffraction data of hexagonal, tetragonal, quadrature, monoclinic and triclinic system respectively, The program can also effectively determine the X-ray powder diffraction data of the indicators of the case of extinction loss of some of the diffraction lines.This work using an improved attempt to successfully index the unknown crystal system ortho-hydroxyphenyl dipropyl X-ray powder diffraction data of the phosphate ester. The parameters of the unit cell obtained by the indexing procedure were finally refined by the least square method. The conclusions are as follows: The powder crystal belongs to the monoclinic system, 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 and cal cal = 1.0664 g · cm -3 and M 20 = 7.1. The space group of the powder crystal sample may be 10-C 2h-2p.