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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.
This paper presents a simple and direct attempt to improve, which is suitable for the indexing of powder diffraction data of hexagonal, tetragonal, orthoganal, monoclinic and triclinic crystals. The method can also, in the event of accidental or systematic extinction loss of diffraction, Effectively indexing powder diffraction data, the author wrote a program using the FORTRAN77 computer language on the basis of the improved method and verified it with concrete examples. The author attempts to improve the X-ray diffraction data of the ortho-hydroxydiphenyldiethylphosphonic acid ester powder crystals by the improved method. The lattice parameters obtained by the indexing program are finally refined by the least square method, The results are as follows: 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, = 1.218, D cal (cal) = 1.210, and the space group G_ (2h) ~ 1-P 2 / m, C1 / 2-P2 or C_s ~ 1-Pm.