Information card for entry 7048314

Structure parameters

• Formula: C12 H16 Cr N4 Na O12
• Calculated formula: C12 H16 Cr N4 Na O12
• SMILES: C(=O)O[Cr](OC=O)(OC=O)(OC=O)(OC=O)OC=O.[Na+].[nH]1c[nH+]cc1.c1c[nH]c[nH+]1
• Title of publication: Novel bimetallic MOF phosphors with an imidazolium cation: structure, phonons, high- pressure phase transitions and optical response.
• Authors of publication: Ptak, Maciej; Zarychta, Bartosz; Stefańska, Dagmara; Ciupa, Aneta; Paraguassu, Waldeci
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 48
• Journal issue: 1
• Pages of publication: 242 - 252
• a: 9.3105 ± 0.0002 Å
• b: 8.4501 ± 0.0002 Å
• c: 12.2281 ± 0.0002 Å
• α: 90°
• β: 92.147 ± 0.002°
• γ: 90°
• Cell volume: 961.37 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No