Information card for entry 4348952

Structure parameters

• Chemical name: Poly{[aquapentakis(mu3-5-cyanoisophtalato-kO:kO':k2O'',O''') tris(mu4-5-cyanoisophtalato-kO:kO':kO'':kO''') di(mu-formate-k2O,O':kO') decakis(dimethylformamide)hexagadolinium(III)] tris(dimethylformamide) trihydrate}
• Formula: C113 H125 Gd6 N21 O53
• Calculated formula: C104 H96 Gd6 N18 O47
• Title of publication: Designing Multifunctional 5-Cyanoisophthalate-Based Coordination Polymers as Single-Molecule Magnets, Adsorbents, and Luminescent Materials.
• Authors of publication: Seco, Jose M.; Oyarzabal, Itziar; Pérez-Yáñez, Sonia; Cepeda, Javier; Rodríguez-Diéguez, Antonio
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 11230 - 11248
• a: 34.967 ± 0.002 Å
• b: 21.6125 ± 0.0012 Å
• c: 41.296 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31208 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1952
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No