Information card for entry 7017838

Structure parameters

• Formula: C48 H94 Co2 Mn4 N6 O30
• Calculated formula: C48 H94 Co2 Mn4 N6 O30
• SMILES: C1[OH][Mn]2345[O]67[Co]89%10([N](CC[O]28)(CC[O]9[Mn]286(OC(=CC(=[O]8)C)C)[O]6CC[N]89CC[OH][Mn]%1169([O]6(CC8)[Co]89%12([N](CC[O]%118)(CC[O]9[Mn]86([O]4CC[N]3(C1)CC7)([O]5C)[O]=C(C=C(O8)C)C)CCO)OC(=CC(C)=[O]%12)C)[O]2C)CCO)OC(=CC(C)=[O]%10)C.CO.N(=O)(=O)[O-].CO.N(=O)(=O)[O-]
• 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: 9.41 ± 0.0019 Å
• b: 12.94 ± 0.003 Å
• c: 14.52 ± 0.003 Å
• α: 101.81 ± 0.03°
• β: 104.55 ± 0.03°
• γ: 104.57 ± 0.03°
• Cell volume: 1587.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71054 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No