Information card for entry 7230762

Structure parameters

• Formula: C5 H11 Cu N O6
• Calculated formula: C5 H11 Cu N O6
• Title of publication: Disorder‒order transitions in the perovskite metal‒organic frameworks [(CH3)2NH2][M(HCOO)3] at high pressure
• Authors of publication: Collings, Ines; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia
• Journal of publication: CrystEngComm
• Year of publication: 2018
• a: 10.9738 ± 0.0006 Å
• b: 8.4692 ± 0.0011 Å
• c: 8.109 ± 0.0009 Å
• α: 90°
• β: 94.187 ± 0.007°
• γ: 90°
• Cell volume: 751.63 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.41108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No