Information card for entry 4001382

Structure parameters

• Common name: catena-(tetrakis(4,4'-Disulfo-2,2'-bipyridine N,N'-dioxide)- di-aqua-hexa-sodium-gadolinium chloride clathrate hydrate)
• Chemical name: catena-(tetrakis(4,4'-Disulfo-2,2'-bipyridine N,N'-dioxide)- di-aqua-hexa-sodium-gadolinium chloride clathrate hydrate)
• Formula: C40 H24 Cl Gd N8 Na6 O48 S8
• Calculated formula: C40 H24 Cl Gd N8 Na6 O48 S8
• SMILES: c1cc(cc2n1=[O][Gd]134([O]=n5ccc(cc5c5cc(cc[n]5=[O]1)S(=O)(=O)[O-])S(=O)(=O)[O-])([O]=n1ccc(cc1c1cc(ccn1=[O]3)S(=O)(=O)[O-])S(=O)(=O)[O-])([O]=n1ccc(cc1c1cc(ccn1=[O]4)S(=O)(=O)[O-])S([O-])(=O)=O)[O]=n1c2cc(cc1)S(=O)(=O)[O-])S([O-])(=O)=O.[Na+].O.[Na+].[Cl-].O.O.O.O.O.O.O.[Na+].O.O.O.[Na+].O.O.O.[Na+].O.[Na+].O
• Title of publication: Series of Lanthanide-Alkali Metal-Organic Frameworks Exhibiting Luminescence and Permanent Microporosity
• Authors of publication: Chandler, Brett D.; Yu, Joanne O.; Cramb, David T.; Shimizu, George K. H.
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4467
• a: 12.234 ± 0.005 Å
• b: 12.234 ± 0.005 Å
• c: 12.373 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1851.9 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 81
• Hermann-Mauguin space group symbol: P -4
• Hall space group symbol: P -4
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No