Information card for entry 4510248

Structure parameters

• Formula: C32 H44 Cu2 Ge N8 O40 W12
• Calculated formula: C32 H44 Cu2 Ge N8 O40 W12
• SMILES: [W]1234(O[W]567(O[W]89%10(O[W]%11%12([O]%131[W]1(=O)(O[W]%14%15%16(O[W]%17%18(O[W]%19([O]%20%17[W]%17(O%18)(O[W]%18(O[W]%21([O]%14([W](=O)(O8)(O%11)(O%16)O%21)[Ge]%13%20[O]69%18)(=O)(O%15)O%17)(=O)(O7)O%10)(O%19)=O)(O5)(=O)O3)(=O)O1)=O)(O4)O%12)(O2)=O)=O)O[Cu]123[n]4c(cccc4)C[N]3(C)CC[N]2(Cc2[n]1cccc2)C)=O.[Cu]123[N](C)(Cc4[n]3cccc4)CC[N]2(Cc2[n]1cccc2)C
• Title of publication: Reversible Dehydration in Polyoxometalate-Based Hybrid Compounds: A Study of Single-Crystal to Single-Crystal Transformations in Keggin-Type Germanotungstates Decorated with Copper(II) Complexes of Tetradentate N-Donor Ligands
• Authors of publication: Iturrospe, Amaia; San Felices, Leire; Reinoso, Santiago; Artetxe, Beñat; Lezama, Luis; Gutiérrez-Zorrilla, Juan M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2318
• a: 11.46769 ± 0.00014 Å
• b: 22.5699 ± 0.0003 Å
• c: 25.3959 ± 0.0003 Å
• α: 90°
• β: 102.372 ± 0.0013°
• γ: 90°
• Cell volume: 6420.43 ± 0.14 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No