Information card for entry 4313731

Structure parameters

• Common name: Ni3(depa)4(CH3CN)2(PF6)2 0.33H2O
• Formula: C60 H70.67 F12 N14 Ni3 O0.33 P2
• Calculated formula: C60 H64 F12 N14 Ni3 O0.333333 P2
• Title of publication: Enhancing the Stability of Trinickel Molecular Wires and Switches: Ni36+/Ni37+
• Authors of publication: John F. Berry; F. Albert Cotton; Tongbu Lu; Carlos A. Murillo; Xiaoping Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 3595 - 3601
• a: 21.5984 ± 0.0005 Å
• b: 21.5984 ± 0.0005 Å
• c: 21.5984 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10075.5 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n :2
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No