Information card for entry 4319082

Structure parameters

• Formula: C9 H27 Cu1.5 O19.25 S3
• Calculated formula: C9 H27 Cu1.5 O19.3 S3
• Title of publication: Intra- and Intermolecular Second-Sphere Coordination Chemistry: Formation of Capsules, Half-Capsules, and Extended Structures with Hexaaquo- and Hexaamminemetal Ions
• Authors of publication: Sean A. Dalrymple; Masood Parvez; George K. H. Shimizu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6986 - 6996
• a: 11.944 ± 0.002 Å
• b: 9.418 ± 0.0019 Å
• c: 21.553 ± 0.004 Å
• α: 90°
• β: 94.45 ± 0.03°
• γ: 90°
• Cell volume: 2417.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No