Information card for entry 4308509

Structure parameters

• Formula: C50 H82 Cl2 N17 Na Ni4 O15 S4
• Calculated formula: C50 H82 Cl2 N17 Na Ni4 O15 S4
• SMILES: c12cc3C[N]4(CC[S]([Ni]5674[n]3n1[Ni]134([N](C2)(CC[S]1CC)C)OC(=[O][Ni]1289[N]3=N#[N]5[Ni]35([N]6=N#[N][Na]([N]#N=[N]41)([O]=C(C)C)([O]=C(C)C)[OH2])([n]1c(C[N]3(C)CC[S]5CC)cc(C[N]8(C)CC[S]9CC)n21)[O]=C(c1ccccc1)O7)c1ccccc1)CC)C.O=Cl(=O)(=O)[O-].O=Cl(=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: 11.3935 ± 0.0007 Å
• b: 14.8784 ± 0.0009 Å
• c: 21.4752 ± 0.0013 Å
• α: 92.192 ± 0.001°
• β: 91.54 ± 0.001°
• γ: 107.582 ± 0.001°
• Cell volume: 3465 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No