Information card for entry 7200173

Structure parameters

• Formula: C12 H16 N10 Ni O6
• Calculated formula: C12 H16 N10 Ni O6
• SMILES: c1cc(ccn1=O)c1nnn(n1)[Ni]([OH2])(n1nnc(c2ccn(cc2)=O)n1)([OH2])([OH2])[OH2]
• 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: 21.403 ± 0.003 Å
• b: 6.9036 ± 0.0009 Å
• c: 11.1612 ± 0.0014 Å
• α: 90°
• β: 95.837 ± 0.002°
• γ: 90°
• Cell volume: 1640.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No