Information card for entry 1561598

Structure parameters

• Formula: C12 H60 N12 O50 V10 Zn3
• Calculated formula: C12 H16 N12 O50 V10 Zn3
• SMILES: [Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cn[n]1[Zn]([OH2])([OH2])([OH2])([OH2])[OH2].[V]1234(=O)O[V]567(O[V]89(=O)(O1)[O]1%1025[V]25%11(O[V]%12%13%14(=O)O[V]%15%16(=O)(O[V]%17(=O)(O%12)O[V]([O]2[V]1(=O)(O9)O7)(=O)(O%13)O[V]%10([O]%11%14%15)(O6)(O%17)[O]4%16)[O]35)O8)=O.[Zn]([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cn[n]1[Zn]([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cnn1.[Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[n]1ncn(c1)CCn(c1)cn[n]1[Zn]([OH2])([OH2])([OH2])([OH2])[OH2].[V]1234(=O)O[V]567(O[V]89(=O)(O1)[O]1%1025[V]25%11(O[V]%12%13%14(=O)O[V]%15%16(=O)(O[V]%17(=O)(O%12)O[V]([O]2[V]1(=O)(O9)O7)(=O)(O%13)O[V]%10([O]%11%14%15)(O6)(O%17)[O]4%16)[O]35)O8)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Tuning the microstructures of decavanadate-based supramolecular hybrids via regularly changing the spacers of bis(triazole) ligands
• Authors of publication: Wang, Mo; Sun, Wenlong; Pang, Haijun; Ma, Huiyuan; Yu, Jia; Zhang, Zhuanfang; Niu, Ying; Yin, Mingming
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2016
• Journal volume: 235
• Pages of publication: 175 - 182
• a: 11.7187 ± 0.0009 Å
• b: 11.8894 ± 0.0009 Å
• c: 12.8895 ± 0.001 Å
• α: 76.098 ± 0.001°
• β: 72.933 ± 0.001°
• γ: 63.313 ± 0.001°
• Cell volume: 1521.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.2219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No