Information card for entry 4309400

Structure parameters

• Formula: C32 H64 Cl4 N8 Ni2 O13
• Calculated formula: C32 H62 Cl2 N8 Ni2 O4
• SMILES: [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)(Cl)OCl(=O)(=O)=O
• 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: 11.207 ± 0.002 Å
• b: 23.884 ± 0.005 Å
• c: 17.648 ± 0.003 Å
• α: 90°
• β: 100.896 ± 0.005°
• γ: 90°
• Cell volume: 4638.6 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1814
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No