Information card for entry 2240513

Structure parameters

• Chemical name: Bis(μ-5-carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[diaqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline-κ^2^<i>N</i>^7^,<i>N</i>^8^)nickel(II)] dihydrate
• Formula: C44 H36 N8 Ni2 O18
• Calculated formula: C44 H36 N8 Ni2 O18
• SMILES: c1ccc2c3c4[n]([Ni]5([n]13)([OH2])([OH2])[O]=C(O[Ni]1([n]3cccc6c3c3c(ccc[n]13)c1nc[nH]c61)([OH2])([OH2])[O]=C(O5)c1cc(cc(c1)C(=O)O)C(=O)[O-])c1cc(cc(c1)C(=O)O)C(=O)[O-])cccc4c1nc[nH]c21.O.O
• Title of publication: Crystal structure of a binuclear nickel(II) complex constructed of 1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline and doubly deprotonated benzene-1,3,5-tricarboxylic acid
• Authors of publication: Lv, Ying; Hao, Xiang-Rong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: m95 - m96
• a: 8.581 ± 0.005 Å
• b: 9.032 ± 0.005 Å
• c: 14.278 ± 0.005 Å
• α: 82.222 ± 0.005°
• β: 87.729 ± 0.005°
• γ: 73.117 ± 0.005°
• Cell volume: 1049.2 ± 0.9 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: 0.0392
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes