Information card for entry 4336003

Structure parameters

• Formula: Cu H12 K0.77 O14 Rb1.23 Se2
• Calculated formula: Cu H12 K0.77 O14 Rb1.2294 Se2
• Title of publication: Influence of Lattice Interactions on the Jahn-Teller Distortion of the [Cu(H2O)6]2+ Ion: Dependence of the Crystal Structure of K2xRb2-2x[Cu(H2O)6](SeO4)2 upon the K/Rb Ratio
• Authors of publication: Charles J. Simmons; Horst Stratemeier; Michael A. Hitchman; Mark J. Riley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10481 - 10499
• a: 9.29 ± 0.0004 Å
• b: 12.4107 ± 0.0005 Å
• c: 6.3395 ± 0.0002 Å
• α: 90°
• β: 104.306 ± 0.002°
• γ: 90°
• Cell volume: 708.25 ± 0.05 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.027
• Goodness-of-fit parameter for all reflections: 1.693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.69
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No