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Method of analyzing diffraction data obtained from a single crystal of a porous compound and a compound for which a structure is to be determined
Method of analyzing diffraction data obtained from a single crystal of a porous compound and a compound for which a structure is to be determined
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机译:分析从多孔化合物的单晶获得的衍射数据和要确定结构的化合物
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摘要
The present invention is a method for analyzing diffraction data obtained using a crystal structure analysis sample, the sample comprising a single crystal of a porous compound, and a compound for which a structure is to be determined. The method comprising: a step (I) that selects a space group that is identical to a space group of the single crystal of the porous compound, or a space group that has a symmetry lower than that, to be a space group of the crystal structure analysis sample; a step (II) that determines an initial structure of the crystal structure analysis sample using diffraction data with respect to a crystal structure of the single crystal of the porous compound as initial values; and a step (III) that refines the initial structure determined.
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