Information card for entry 4308511

Structure parameters

• Formula: C86 H142 Cl N11 Ni4 O12 S8
• Calculated formula: C86 H142 Cl N11 Ni4 O12 S8
• SMILES: [Ni]12345[S](CC[N]4(Cc4n3[n]3[Ni]678([S](CC[N]7(Cc3c4)CCSCC)CC)[O]=C(O[Ni]347([S](CC[N]4(Cc4[n]3n3[Ni]9([S](CC[N]9(Cc3c4)CCSCC)CC)([O]=C(O1)C13CC4CC(C1)CC(C3)C4)([O]=C(O2)C12CC3CC(C1)CC(C2)C3)[N]5=N#[N]87)CCSCC)CC)OC(=[O]6)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)CCSCC)CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural Variety and Magnetic Properties of Tetranuclear Nickel(II) Complexes with a Central μ4-Azide
• Authors of publication: Serhiy Demeshko; Guido Leibeling; Walter Maringgele; Franc Meyer; Christopher Mennerich; Hans-Henning Klauss; Hans Pritzkow
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 519 - 528
• a: 16.391 ± 0.002 Å
• b: 16.515 ± 0.002 Å
• c: 18.416 ± 0.002 Å
• α: 90°
• β: 103.902 ± 0.002°
• γ: 90°
• Cell volume: 4839.1 ± 1 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No