论文部分内容阅读
本文对现有的尝试法作了进一步的改进和补充,并用FORTRAN77语言分别为六方、四方、正交、单斜和三斜编写了指标化程序.改进的尝试法不依赖于任何一条线的存在,适用性强.在偶然或系统消光失去反射的情况下,也能有效地指标化粉末衍射数据.本文用改进的尝试法成功地指标化了未知晶系的2,4-二硝基苯甲醚呈色物粉末晶体的x射线衍射数据,由指标化程序得到的晶胞参数用最小二乘法作了精化.对用作最小二乘法处理的衍射数据进行了可靠性判断,确保了求解的准确性.由X射线衍射数据计算得到的密度值与直接测量得到的数值一致.误差为0.21%,远远小于1.5%的允许误差,且算得品质因数为8.3,△sin~2θ为0.00029,远小于0.0005,进一步证实了指标化结果的正确性,结论如下:2,4-二硝基苯甲醚呈色物属单斜晶系,晶胞大小为a等于13.3811(21)A,b等于10.8463(9)A,c等于10.4120(18)A,β角等于115.826(15)°,z等于4,D_(ob??)等于1.5282,D_(cal)等于1.5250,空间群为C_(2h)~1-P(2/m)或C_2~1-P2或C_8~1-Pm
In this paper, we make further improvement and supplement to the existing trial methods, and write the indexing program for the hexagonal, quadratic, quadrature, monoclinic and triclinical respectively with FORTRAN 77. The improved method does not depend on the existence of any one line , Applicability is strong.On the occasion of accidental or system extinction loss of reflection, it can also effectively index powder diffraction data.In this paper, an improved attempt to successfully standardize the unknown crystal 2,4-dinitrobenzoate X-ray diffraction data of the ether colorant powder crystals and the unit cell parameters obtained from the indexing procedure were refined by the least-square method, and the reliability of the diffraction data used for the least square method was judged to ensure that the Accuracy The density values calculated from the X-ray diffraction data are consistent with those obtained by direct measurements with an error of 0.21% which is far less than the allowable error of 1.5%, with a figure of merit of 8.3 and △ sin ~ 2θ of 0.00029 Less than 0.0005, to further confirm the correctness of the indexing results, the conclusions are as follows: 2,4-dinitroanisole chromophore is a monoclinic, unit cell size a is equal to 13.3811 (21) A, b is equal to 10.8463 (9) A, c is equal to 10.4120 (18) A, β angle and so on 115.826 (15) °, z is equal to 4, D_ (ob) is equal to 1.5282, D_ (cal) is equal to 1.5250, space group is C_2h ~ 1-P_2 / m or C_2_1_2-C_8 ~ 1-Pm