Information card for entry 2221223

Structure parameters

• Chemical name: Tetraaqua(2,2'-diamino-4,4'-bi-1,3-thiazole- κ^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II) bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) trihydrate
• Formula: C20 H26 N6 Ni2 O15 S2
• Calculated formula: C20 H26 N6 Ni2 O15 S2
• SMILES: [Ni]1234(OC(=O)c5[n]3c(ccc5)C(=O)O1)OC(=O)c1[n]4c(ccc1)C(=O)O2.[Ni]1([OH2])([OH2])([OH2])([OH2])[n]2c(csc2N)c2[n]1c(N)sc2.O.O.O
• Title of publication: Tetraaqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)nickel(II) bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)nickel(II) trihydrate
• Authors of publication: Liu, Bing-Xin; Yu, Yan-Ping; Cao, Zen; Zhang, Liang-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: m277 - m278
• a: 11.4756 ± 0.0013 Å
• b: 11.5609 ± 0.0013 Å
• c: 13.2667 ± 0.0015 Å
• α: 65.359 ± 0.001°
• β: 82.114 ± 0.0011°
• γ: 66.018 ± 0.001°
• Cell volume: 1460.6 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes