Information card for entry 4309402

Structure parameters

• Formula: C32 H62 Cl3 I N8 Ni2 O12
• Calculated formula: C32 H62 I N8 Ni2
• SMILES: [I-].[Ni]123[NH]4[C@@H](C)C([C@H]([NH]1CC[NH]2CCC[NH]3CC4)C)Cc1ccccc1CC1[C@H]([NH]2[Ni]34[NH]([C@H]1C)CC[NH]3CCC[NH]4CC2)C
• Title of publication: Solid-State Structures and Magnetic Properties of Halide-Bridged, Face-to-Face Bis-Nickel(II)-Macrocyclic Ligand Complexes: Ligand-Mediated Interchanges of Electronic Configuration
• Authors of publication: Konrad T. Szacilowski; Puhui Xie; Aramice Y. S. Malkhasian; Mary Jane Heeg; Manawadevi Y. Udugala-Ganehenege; Lowell E. Wenger; John F. Endicott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6019 - 6033
• a: 25.311 ± 0.002 Å
• b: 18.5001 ± 0.0013 Å
• c: 20.4973 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9598 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 0.719
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No