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在0.01°/s,步长0.01°的条件下对7-氨基-3-去乙酰氧基头孢烷酸(7-ADCA)粉末进行X射线扫描,获得较高分辨率的衍射数据.通过指标化计算确定其晶体结构所属晶系及空间群,再运用MonteCarlo模拟退火得到三维晶体结构模型,用Rietveld方法精修晶体结构和晶胞中各原子分数坐标.结果表明,该晶体属于单斜晶系,P21空间群,晶胞参数为a=13.50?,b=6.01?,c=5.91?,α=γ=90.00°,β=101.96°,Z=2,V=469.10?3.
X-ray diffraction of 7-amino-3-deacetoxycephalosporanic acid (7-ADCA) powder was carried out under the conditions of 0.01 ° / s and 0.01 ° step size to obtain higher resolution diffraction data. The crystal structure and space group of its crystal structure were calculated and then the three-dimensional crystal structure model was obtained by Monte Carlo simulated annealing. The crystal structure and the coordinates of each atomic unit in the unit cell were refined by Rietveld method.The results show that the crystal belongs to monoclinic system, P21 space group, the unit cell parameters are a = 13.50 ?, b = 6.01 ?, c = 5.91 ?,? =? = 90.00 °,? = 101.96 °, Z = 2 and V = 469.10? 3.