Information card for entry 7017275

Structure parameters

• Formula: C56 H106 Cl2 Fe12 N8 O38
• Calculated formula: C56 H106 Fe12 N8 O38
• SMILES: C1C[O]2[Fe]34567[N]81CC[O]17[Fe]79%10([O]6CC[N]3(CC8)CC[O]4[Fe]3468[O]%115[Fe]5%122([O]2CC[N]%13%14CC[N]%15%16CC[O]%17[Fe]%182%14%16([O](CC%13)[Fe]2%13%14%16[O]%19%20CC[N]%21%22CC[O]%23[Fe]%24%25%26%19%22[N](CC%21)(CC[O]%25[Fe]%19%21([OH]3)([O]3%22CC[N]%25%27CC[O]9[Fe]9%28%293%27[N](CC%25)(CC[O]%28[Fe]1%11([O]%10%19%29)([O]=C(O%12)C)[OH]%16)CC[O]9[Fe]%23%22([O]2%26%21)([O]=C(O%14)C)OC(=O)C)[O]=C(O7)C)CC[O]%24[Fe]%17%20([O]8%18%13)([O]=C(O4)C)OC(=O)C)[O]65CC%15)OC(=O)C)OC(=O)C
• Title of publication: Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster.
• Authors of publication: Graham, Kristoffer; Douglas, Fraser J.; Mathieson, Jennifer S.; Moggach, Stephen A.; Schnack, Jürgen; Murrie, Mark
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12271 - 12276
• a: 39.2647 ± 0.0009 Å
• b: 39.2647 ± 0.0009 Å
• c: 39.2647 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 60535 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No