Information card for entry 4310800

Structure parameters

• Formula: C53 H72 N11 Ni4 O12 S3
• Calculated formula: C53 H72 N11 Ni4 O12 S3
• SMILES: [Ni]123([O]4[Ni]56([O](c7c4c(ccc7)C=[N]1CC[N]2(C)C)C)(Oc1c(OC)cccc1C=[N]5CC[N]6(C)C)[N]3=C=S)([OH2])N=C=S.[Ni]123([O]4[Ni]56(Oc7c(OC)cccc7C=[N]5CC[N]6(C)C)([O](c5cccc(c45)C[N]2=CC[N]3(C)C)C)[O]=C(O1)C)([OH2])N=C=S
• Title of publication: Crystal Structure and Magnetic Interactions in Nickel(II) Dibridged Complexes Formed by Two Azide Groups or by Both Phenolate Oxygen-Azide, -Thiocyanate, -Carboxylate, or -Cyanate Groups
• Authors of publication: Subrata Kumar Dey; Nijhuma Mondal; M. Salah El Fallah; Ramon Vicente; Albert Escuer; Xavier Solans; M. Font-Bardía; T. Matsushita; V. Gramlich; Samiran Mitra
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2427 - 2434
• a: 13.879 ± 0.001 Å
• b: 13.77 ± 0.001 Å
• c: 16.34 ± 0.001 Å
• α: 90°
• β: 102.95°
• γ: 90°
• Cell volume: 3043.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No