Information card for entry 4502533

Structure parameters

• Formula: C18 H17 N19 Na Ni O1.5
• Calculated formula: C15 H9 N18 Na Ni
• SMILES: [Na+].n1c(c2n3nnn2)[n]([Ni]243([n]3c(c5nnnn45)nccc3)[n]3c(c4nnnn24)nccc3)ccc1
• Title of publication: Syntheses, Structures, and Properties of Honeycomb and Square Grid Coordination Polymers with In Situ Formed 5-(2′-Pyrimidyl)tetrazolate
• Authors of publication: Zhang, Jian-Yong; Cheng, Ai-Ling; Sun, Qian; Yue, Qi; Gao, En-Qing
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 2908
• a: 10.3189 ± 0.0006 Å
• b: 10.3189 ± 0.0006 Å
• c: 14.0839 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1298.73 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 163
• Hermann-Mauguin space group symbol: P -3 1 c
• Hall space group symbol: -P 3 2c
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No