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.

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.

Abstract: The present invention provides a single crystal of a porous compound, the single crystal being used to produce a crystal structure analysis sample for a compound to be analyzed by contacting the single crystal of the porous compound having a three-dimensional framework and three-dimensionally regularly-arranged pores and/or hollows formed by being divided by the three-dimensional framework with a solution that includes the compound to be analyzed, and arranging molecules of the compound to be analyzed in a regular array in the pores and/or hollows. The single crystal of the porous compound are characterized in that: one side of the single crystal is 10 to 2000 ?m; and the single crystal maintains monocrystalline properties even after the single crystal is placed in contact with a solvent that is chemically the same as the solvent of the solution that includes the compound to be analyzed.

Abstract: The porous polymer compound has a three dimensional skeleton and pores and/or voids that are partitioned and formed by the three dimensional skeleton. The three dimensional skeleton comprises multiple sugar derivatives represented by formula (1) and multiple cations that interact with the hydroxyl groups and/or ether bonds of the sugar derivatives, and the three-dimensional skeleton is formed by each of the cations interacting with two or more sugar derivatives. Also provided are a method of separating a compound to be separated using the porous polymer compound; a single crystal of the porous polymer compound; a method of preparing a sample for crystal structure analysis using the single crystal; a method of determining a molecular structure of a compound to be analyzed using the sample for crystal structure analysis; and a method of determining an absolute configuration of a chiral compound using the sample for crystal structure analysis.

Abstract: Method for preparing a crystal structure analysis sample for determining an absolute configuration of a chiral compound includes bringing a single crystal of a porous compound into contact with a solvent solution that contains a chiral compound, the single crystal of the porous compound including a three-dimensional framework, and either or both of pores and voids that are defined by the three-dimensional framework, and are three-dimensionally arranged in an ordered manner, the three-dimensional framework being formed by one molecular chain or two or more molecular chains, or formed by one molecular chain or two or more molecular chains, and a framework-forming compound, and comprising a chiral substituent of which the absolute configuration is known, the crystal structure analysis sample having a structure in which molecules of the chiral compound are arranged in either or both of the pores and the voids of the single crystal in an ordered manner.

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.

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 molecu

Abstract: The present invention provides a single crystal of a porous compound, the single crystal being used to produce a crystal structure analysis sample for a compound to be analyzed by contacting the single crystal of the porous compound having a three-dimensional framework and three-dimensionally regularly-arranged pores and/or hollows formed by being divided by the three-dimensional framework with a solution that includes the compound to be analyzed, and arranging molecules of the compound to be analyzed in a regular array in the pores and/or hollows. The single crystal of the porous compound are characterized in that: one side of the single crystal is 10 to 2000 ?m; and the single crystal maintains monocrystalline properties even after the single crystal is placed in contact with a solvent that is chemically the same as the solvent of the solution that includes the compound to be analyzed.

Abstract: The porous polymer compound has a three dimensional skeleton and pores and/or voids that are partitioned and formed by the three dimensional skeleton. The three dimensional skeleton comprises multiple sugar derivatives represented by formula (1) and multiple cations that interact with the hydroxyl groups and/or ether bonds of the sugar derivatives, and the three-dimensional skeleton is formed by each of the cations interacting with two or more sugar derivatives. Also provided are a method of separating a compound to be separated using the porous polymer compound; a single crystal of the porous polymer compound; a method of preparing a sample for crystal structure analysis using the single crystal; a method of determining a molecular structure of a compound to be analyzed using the sample for crystal structure analysis; and a method of determining an absolute configuration of a chiral compound using the sample for crystal structure analysis.

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.

Abstract: Method for preparing a crystal structure analysis sample for determining an absolute configuration of a chiral compound includes bringing a single crystal of a porous compound into contact with a solvent solution that contains a chiral compound, the single crystal of the porous compound including a three-dimensional framework, and either or both of pores and voids that are defined by the three-dimensional framework, and are three-dimensionally arranged in an ordered manner, the three-dimensional framework being formed by one molecular chain or two or more molecular chains, or formed by one molecular chain or two or more molecular chains, and a framework-forming compound, and comprising a chiral substituent of which the absolute configuration is known, the crystal structure analysis sample having a structure in which molecules of the chiral compound are arranged in either or both of the pores and the voids of the single crystal in an ordered manner.

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 molecu