Information card for entry 2213394

Structure parameters

• Chemical name: Bis(tetraethylammonium) bis[N,N'-bis(4-methylbenzothiazol-2-yl)pyridine- 2,6-dicarboxamidato(2-)]nickel(II) hemihydrate
• Formula: C62 H71 N12 Ni O4.5 S4
• Calculated formula: C62 H71 N12 Ni O4.5 S4
• Title of publication: Bis(tetraethylammonium) bis[<i>N</i>,<i>N</i>'-bis(4-methylbenzothiazol-2-yl)pyridine-2,6-dicarboxamidato(2‒)]nickel(II) hemihydrate
• Authors of publication: Liu, Sheng-Gui; Ni, Chun-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1373 - m1374
• a: 14.4474 ± 0.0015 Å
• b: 19.514 ± 0.002 Å
• c: 21.771 ± 0.002 Å
• α: 90°
• β: 97.642 ± 0.002°
• γ: 90°
• Cell volume: 6083.3 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes