公开(公告)号：US10976267B2

公开(公告)日：2021-04-13

申请号：US15500629

申请日：2015-07-30

Applicant: JAPAN SCIENCE AND TECHNOLOGY AGENCY

Inventor： Makoto Fujita ,  Yasuhide Inokuma ,  Kentaro Yamaguchi

IPC: C30B7/08 ,  G01N23/20 ,  G01N23/205

Abstract: 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.

公开(公告)号：US20170219500A1

公开(公告)日：2017-08-03

申请号：US15500629

申请日：2015-07-30

Applicant: JAPAN SCIENCE AND TECHNOLOGY AGENCY

Inventor： Makoto Fujita ,  Yasuhide Inokuma ,  Kentaro Yamaguchi

IPC: G01N23/20

CPC classification number: G01N23/20 ,  G01N23/205

Abstract: 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.