Information card for entry 2216230

Structure parameters

• Chemical name: Tetraaquabis[4-(tetrazol-1-yl)benzoato-κN^4^]nickel(II) dihydrate
• Formula: C16 H22 N8 Ni O10
• Calculated formula: C16 H22 N8 Ni O10
• SMILES: c1[n](nnn1c1ccc(cc1)C(=O)[O-])[Ni]([OH2])([n]1cn(c2ccc(cc2)C(=O)[O-])nn1)([OH2])([OH2])[OH2].O.O
• Title of publication: Tetraaquabis[4-(tetrazol-1-yl)benzoato-κ<i>N</i>^4^]nickel(II) dihydrate
• Authors of publication: Zhang, Shu-Ming; Du, Jian-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3139 - m3139
• a: 7.383 ± 0.0015 Å
• b: 7.5819 ± 0.0015 Å
• c: 10.712 ± 0.002 Å
• α: 96.9 ± 0.03°
• β: 94.62 ± 0.03°
• γ: 116 ± 0.03°
• Cell volume: 529 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes