Information card for entry 4336020

Structure parameters

• Formula: Cu H12 K0.996 O14 Rb1.004 Se2
• Calculated formula: Cu H12 K0.996 O14 Rb1.0048 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: 9.2205 ± 0.0002 Å
• b: 12.3439 ± 0.0003 Å
• c: 6.3635 ± 0.0002 Å
• α: 90°
• β: 103.853 ± 0.0013°
• γ: 90°
• Cell volume: 703.21 ± 0.03 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0179
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for all reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.019
• Goodness-of-fit parameter for all reflections: 1.324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No