Information card for entry 2014129

Structure parameters

• Chemical name: Diaquabis(pyridine-2-carboxamide-κ^2^N^1^,O^2^)nickel(II) disaccharinate tetrahydrate
• Formula: C26 H32 N6 Ni O14 S2
• Calculated formula: C26 H32 N6 Ni O14 S2
• SMILES: [Ni]12([OH2])([OH2])([O]=C(c3[n]1cccc3)N)[O]=C(c1[n]2cccc1)N.S1(=O)(=O)N=C([O-])c2ccccc12.S1(=O)(=O)N=C([O-])c2ccccc12.O.O.O.O
• Title of publication: Diaquabis(pyridine-2-carboxamide-κ^2^<i>N</i>^1^,<i>O</i>^2^)nickel(II) disaccharinate tetrahydrate
• Authors of publication: Paşaoğlu, Hümeyra; Tezcan, Fatma; Yeşilel, Okan Z.; ölmez, Halis; Içbudak, Hasan; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: m335 - m337
• a: 8.4478 ± 0.0007 Å
• b: 8.8751 ± 0.0007 Å
• c: 12.3854 ± 0.0009 Å
• α: 81.56 ± 0.006°
• β: 72.655 ± 0.006°
• γ: 64.257 ± 0.006°
• Cell volume: 798.24 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes