Information card for entry 7230774

Structure parameters

• Formula: C5 H11 Fe N O6
• Calculated formula: C5 H10.9998 Fe N0.9999 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: 8.1069 ± 0.0002 Å
• b: 8.1069 ± 0.0002 Å
• c: 21.6257 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1230.87 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.41111 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No