Information card for entry 4315445

Structure parameters

• Chemical name: zinc bis(2-hydroxonicotinate), water solvate
• Formula: C12 H12 N2 O8 Zn
• Calculated formula: C12 H12 N2 O8 Zn
• SMILES: O1[Zn]2(OC(=O)c3ccc[nH]c3=[O]2)([O]=c2c(C1=O)ccc[nH]2)([OH2])[OH2]
• Title of publication: Molecular, Electronic, and Crystal Structures of Self-Assembled Hydrothermally Synthesized Zn(II)-Mercaptonicotinate: A Combined Spectroscopic and Theoretical Approach
• Authors of publication: Maurizio Casarin; Thomas Devic; Alessia Famengo; Daniel Forrer; Silvia Gross; Eugenio Tondello; Andrea Vittadini
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4099 - 4108
• a: 7.485 ± 0.004 Å
• b: 12.332 ± 0.006 Å
• c: 7.626 ± 0.004 Å
• α: 90°
• β: 100.568 ± 0.01°
• γ: 90°
• Cell volume: 692 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No