Information card for entry 7017841

Structure parameters

• Formula: C51 H72 Cl2 Fe2 Mn2 N12 O22
• Calculated formula: C51 H72 Cl2 Fe2 Mn2 N12 O22
• Title of publication: Structure and magnetic exchange in heterometallic 3d-3d transition metal triethanolamine clusters.
• Authors of publication: Langley, Stuart K.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 3
• Pages of publication: 1033 - 1046
• a: 12.1669 ± 0.0003 Å
• b: 20.2693 ± 0.0006 Å
• c: 13.4861 ± 0.0004 Å
• α: 90°
• β: 94.594 ± 0.001°
• γ: 90°
• Cell volume: 3315.18 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.0706
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No