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中国物理学会期刊

K2H(IO3)2Cl单晶中子衍射结构分析

CSTR: 32037.14.aps.35.1102

NEUTRON DIFFRCTION STUDY OF THE CRYSTAL STRUCTURE OF K2H(IO3)2Cl

CSTR: 32037.14.aps.35.1102
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  • 利用中子四圆衍射仪收集了K2H(IO3)2Cl单晶的衍射数据共481个,其中独立衍射351个。利用SHELX程序做了Fourier合成及差值Fourrer合成,并用ORXFLS4程序做了最小二乘法修正(其中包括各向同性及各向异性消光修正),R因子达到3.3%,确定了结构中氢原子的位置,肯定了氢键的存在。

     

    The position of H atom in the crystal K2H(IO3)2C1 was determined by neutron diffraction. 481 refletions were collected including 355 independent ones. Both programs of SHELX and OR XFLS4 were used to perform Fourier and difference Fourier syntheses and the least square refinement (with isotropic and anisotropic extinction correction). The final R value was 3.3%. The results make sure of the existence of the hydrogen bond in the crystal.

     

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