Information card for entry 7231364

Structure parameters

• Formula: C6 H14 Cr N2 Na O12
• Calculated formula: C6 H14 Cr N2 Na O12
• SMILES: [Cr](OC=O)(OC=O)(OC=O)(OC=O)(OC=O)OC=O.[NH4+].[Na+].[NH4+]
• Title of publication: Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH₄]Na_0.5Cr_xAl_0.5-x(HCOO)₃ (x = 0, 0.025 and 0.5).
• Authors of publication: Ptak, Maciej; Stefańska, Dagmara; Gągor, Anna; Svane, Katrine L.; Walsh, Aron; Paraguassu, Waldeci
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 34
• Pages of publication: 22284 - 22295
• a: 7.9386 ± 0.0005 Å
• b: 7.9386 ± 0.0005 Å
• c: 21.494 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1173.1 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No