Information card for entry 7006320

Structure parameters

• Formula: C16 H16 Cl2 I2 Ni2 S4
• Calculated formula: C16 H16 Cl2 I2 Ni2 S4
• SMILES: C1C[S](c2ccc(cc2)Cl)[Ni]23(I)[S]1[Ni]13(I)[S]2CC[S]1c1ccc(cc1)Cl
• Title of publication: Hexanuclear [Ni6L12] metallacrown framework consisting of NiS4 square-planar and NiS5 square-pyramidal building blocks.
• Authors of publication: Angamuthu, Raja; Kooijman, Huub; Lutz, Martin; Spek, Anthony L.; Bouwman, Elisabeth
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4641 - 4643
• a: 16.4582 ± 0.0005 Å
• b: 15.0185 ± 0.0006 Å
• c: 9.8037 ± 0.0002 Å
• α: 90°
• β: 110.134 ± 0.002°
• γ: 90°
• Cell volume: 2275.17 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0387
• Weighted residual factors for all reflections included in the refinement: 0.0413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No