公开(公告)号：US10190952B2

公开(公告)日：2019-01-29

申请号：US14426809

申请日：2013-03-07

Applicant: JAPAN SCIENCE AND TECHNOLOGY AGENCY

Inventor： Makoto Fujita ,  Yasuhide Inokuma ,  Shota Yoshioka ,  Junko Ariyoshi

IPC: C30B29/54 ,  G01N1/28 ,  C07D401/14 ,  C07D311/30 ,  C07D307/92 ,  C30B7/06 ,  C30B29/58 ,  B05D1/18 ,  G01N23/207 ,  G01N31/22

Abstract: The present invention is: a guest-compound-enveloping polymer-metal-complex crystal characterized by at least one selected from an aliphatic hydrocarbon, an alicyclic hydrocarbon, an ether, an ester, an aromatic hydrocarbon, a halogenated hydrocarbon, and a nitrile being enveloped as a guest compound (A) in the minute pores or the like of a polymer-metal complex that contains a metal ion as a central metal and a ligand having at least two ligating sites, has a 3D network structure formed by the ligand being ligated to the metal ion, and has the minute pores or the like regularly arranged three-dimensionally within the 3D network structure, the amount of the guest compound (A) present within the minute pores or the like being at least 60 mol % of all the guest compounds enveloped in the minute pores or the like; a method for producing the guest-compound-enveloping polymer-metal-complex crystal; a method for preparing a crystal structure analysis sample using the crystal; and a method for determining the molecular structure of an organic compound using the sample obtained by said method.

公开(公告)号：US10684198B2

公开(公告)日：2020-06-16

申请号：US16217086

申请日：2018-12-12

Applicant: JAPAN SCIENCE AND TECHNOLOGY AGENCY

Inventor： Makoto Fujita ,  Yasuhide Inokuma ,  Shota Yoshioka ,  Junko Ariyoshi

IPC: C30B29/54 ,  G01N1/28 ,  C07D401/14 ,  C07D311/30 ,  C07D307/92 ,  C30B7/06 ,  C30B29/58 ,  B05D1/18 ,  G01N23/207 ,  G01N31/22

Abstract: The present invention is a method for preparing a crystal structure analysis sample in which a molecule of an organic compound for which a molecular structure is to be determined, is arranged in pores and voids of a polymer-metal complex crystal in an ordered manner. The method includes immersing a polymer-metal complex crystal including a guest compound in a solvent solution that includes the organic compound, the polymer-metal complex crystal including a guest compound being the polymer-metal complex crystal comprising a polymer-metal complex that comprises a ligand having two or more coordinating moieties. A ratio of an amount of the guest compound (A) present in the pores and the voids to a total amount of the guest compound included in the pores and the voids being 60 mol % or more.

公开(公告)号：US20190137367A1

公开(公告)日：2019-05-09

申请号：US16217086

申请日：2018-12-12

Applicant: JAPAN SCIENCE AND TECHNOLOGY AGENCY

Inventor： Makoto Fujita ,  Yasuhide Inokuma ,  Shota Yoshioka ,  Junko Ariyoshi

IPC: G01N1/28 ,  C30B7/06 ,  G01N31/22 ,  G01N23/207 ,  C30B29/58 ,  B05D1/18 ,  C30B29/54 ,  C07D401/14 ,  C07D311/30 ,  C07D307/92

Abstract: The present invention is a method for preparing a crystal structure analysis sample in which a molecule of an organic compound for which a molecular structure is to be determined, is arranged in pores and voids of a polymer-metal complex crystal in an ordered manner. The method includes immersing a polymer-metal complex crystal including a guest compound in a solvent solution that includes the organic compound, the polymer-metal complex crystal including a guest compound being the polymer-metal complex crystal comprising a polymer-metal complex that comprises a ligand having two or more coordinating moieties. A ratio of an amount of the guest compound (A) present in the pores and the voids to a total amount of the guest compound included in the pores and the voids being 60 mol % or more.

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.

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：US20150219533A1

公开(公告)日：2015-08-06

申请号：US14426809

申请日：2013-03-07

Applicant: JAPAN SCIENCE AND TECHNOLOGY AGENCY

Inventor： Makoto Fujita ,  Yasuhide Inokuma ,  Shota Yoshioka ,  Junko Ariyoshi

IPC: G01N1/28 ,  G01N23/207 ,  G01N31/22 ,  B05D1/18

CPC classification number: G01N1/28 ,  B05D1/18 ,  C07D307/92 ,  C07D311/30 ,  C07D401/14 ,  C30B7/06 ,  C30B29/54 ,  C30B29/58 ,  G01N23/207 ,  G01N31/22 ,  Y10T428/249921

Abstract: The present invention is: a guest-compound-enveloping polymer-metal-complex crystal characterized by at least one selected from an aliphatic hydrocarbon, an alicyclic hydrocarbon, an ether, an ester, an aromatic hydrocarbon, a halogenated hydrocarbon, and a nitrile being enveloped as a guest compound (A) in the minute pores or the like of a polymer-metal complex that contains a metal ion as a central metal and a ligand having at least two ligating sites, has a 3D network structure formed by the ligand being ligated to the metal ion, and has the minute pores or the like regularly arranged three-dimensionally within the 3D network structure, the amount of the guest compound (A) present within the minute pores or the like being at least 60 mol % of all the guest compounds enveloped in the minute pores or the like; a method for producing the guest-compound-enveloping polymer-metal-complex crystal; a method for preparing a crystal structure analysis sample using the crystal; and a method for determining the molecular structure of an organic compound using the sample obtained by said method.

Abstract translation: 本发明是一种客体化合物包封的聚合物 - 金属络合物晶体，其特征在于选自脂族烃，脂环族烃，醚，酯，芳族烃，卤代烃和腈中的至少一种 在包含作为中心金属的金属离子和具有至少两个结合位点的配体的聚合物 - 金属络合物的微细孔等中包封的客体化合物（A）具有由配体形成的3D网状结构 与金属离子连接，并且在3D网络结构内具有三维规则排列的微小孔等，微细孔等中存在的客体化合物（A）的量为全部的至少60摩尔％ 客体化合物包裹在微细孔等中; 客体化合物包封聚合物 - 金属 - 络合物晶体的制造方法; 使用该晶体制备晶体结构分析样品的方法; 以及使用通过所述方法获得的样品来确定有机化合物的分子结构的方法。