Information card for entry 2213373

Structure parameters

• Chemical name: Tris(2,2'-bipyridyl-κ^2^N,N')nickel(II) β-octamolybdate tetrahydrate
• Formula: C60 H56 Mo8 N12 Ni2 O30
• Calculated formula: C60 H48 Mo8 N12 Ni2 O30
• SMILES: c1cccc2[n]1[Ni]13([n]4ccccc4c4[n]1cccc4)([n]1c(c4[n]3cccc4)cccc1)[n]1c2cccc1.O=[Mo]1234[O]5[Mo]67(=O)(=O)[O]893[Mo]3%10%11([O]%12%134[Mo]4([O]1[Mo]9(=O)(O[Mo]8(O6)(=O)(=O)O%10)(=O)[O]34)(=O)(=O)O[Mo]%12(O2)(O[Mo]5%13(=O)(=O)[O]7%11)(=O)=O)=O.O.O.c1cccc2c3[n](cccc3)[Ni]34([n]12)([n]1c(c2[n]4cccc2)cccc1)[n]1ccccc1c1[n]3cccc1.O.O
• Title of publication: Tris(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')nickel(II) β-octamolybdate tetrahydrate
• Authors of publication: Zhan-Hua Su; Bai-Bin Zhou; Zhi-Feng Zhao; Yu-Nan Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1206 - m1207
• a: 12.2823 ± 0.0004 Å
• b: 13.7818 ± 0.0004 Å
• c: 21.697 ± 0.0006 Å
• α: 90°
• β: 90.8703 ± 0.0007°
• γ: 90°
• Cell volume: 3672.28 ± 0.19 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes