Information card for entry 7118968

Structure parameters

• Common name: 1-op
• Chemical name: [Mn2(Gd-H-DOTA-4AmP)(H2O)7].21H2O
• Formula: C20 H37 Gd Mn2 N8 O44 P4
• Calculated formula: C20 H37 Gd Mn2 N8 O44 P4
• Title of publication: Single-crystal and humidity-controlled powder diffraction study of the breathing effect in a metal-organic framework upon water adsorption/desorption
• Authors of publication: Javier Arinez-Soriano; Jorge Albalad; Christian Vila-Parrondo; Javier Perez-Carvajal; Sabina Rodriguez-Hermida; Aurelio Cabeza; Jordi Juanhuix; Inhar Imaz; Daniel Maspoch
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7229
• a: 12.3 ± 0.005 Å
• b: 19.75 ± 0.005 Å
• c: 24.63 ± 0.005 Å
• α: 90°
• β: 95.3 ± 0.08°
• γ: 90°
• Cell volume: 5958 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.88557 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No