Information card for entry 4111542

Structure parameters

• Formula: C40 H52 Cl2 Mn2 N4 Ni2 O8
• Calculated formula: C40 H52 Cl2 Mn2 N4 Ni2 O8
• SMILES: c12c(cccc1)C[NH]1CCC[O]34[Mn]51([O]1[Ni]673(Cl)[NH](Cc3c1cccc3)CCC[O]7[Mn]137[NH](Cc8c(cccc8)O3)CCC[O]16[Ni]134([NH](Cc4c([O]71)cccc4)CCC[O]53)Cl)O2
• Title of publication: A Heterometal Single-Molecule Magnet of [MnIII2NiII2Cl2(salpa)2]
• Authors of publication: Hiroki Oshio; Masayuki Nihei; Satoshi Koizumi; Takuya Shiga; Hiroyuki Nojiri; Motohiro Nakano; Naoki Shirakawa; Mitsuhiro Akatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 4568 - 4569
• a: 25.985 ± 0.003 Å
• b: 25.985 ± 0.003 Å
• c: 13.1692 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8892.1 ± 1.9 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No