Information card for entry 7200171

Structure parameters

• Formula: C12 H20 N10 O6 Zn
• Calculated formula: C12 H20 N10 O6 Zn
• SMILES: c1cc(cc[n]1[Zn]([OH2])([OH2])([n]1ccc(cc1)c1[n-]nnn1)([OH2])[OH2])c1[n-]nnn1.O.O
• Title of publication: In situ synthesis of 5-substituted-tetrazoles and metallosupramolecular co-ordination polymers
• Authors of publication: Yang, Wenbin; Lin, Xiang; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Champness, Neil R.; Schröder, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 67
• a: 7.148 ± 0.0012 Å
• b: 7.733 ± 0.0013 Å
• c: 8.6938 ± 0.0015 Å
• α: 88.434 ± 0.003°
• β: 89.527 ± 0.003°
• γ: 80.241 ± 0.002°
• Cell volume: 473.42 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No