Information card for entry 2105136

Structure parameters

• Formula: C Cu2 O5
• Calculated formula: C Cu2 O5
• Title of publication: Phase transition at high pressure in Cu~2~CO~3~(OH)~2~ related to the reduction of the Jahn‒Teller effect
• Authors of publication: Merlini, Marco; Perchiazzi, Natale; Hanfland, Michael; Bossak, Alexei
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: 266 - 274
• a: 9.1142 Å
• b: 12.0534 Å
• c: 3.0574 Å
• α: 90°
• β: 95.0321°
• γ: 90°
• Cell volume: 334.583 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 4.6
• Diffraction radiation wavelength: 0.414 Å
• Diffraction radiation type: X-ray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes