Information card for entry 7001081

Structure parameters

• Formula: C32 H63 Mn4 N5 O14
• Calculated formula: C32 H63 Mn4 N5 O14
• SMILES: [Mn]123456[O]7[Mn]89%10([O]%11[Mn]%12%13%14%15%16[O]%17[Mn]%18%19([O]3CC[N]1(CC[N]2(CC7)CC[OH]6)CC[O]48%16)([O]5%12CC[N]%15(CC[N]%14(CC[OH]%13)CC%17)CC%11)OCC(CO%18)(CO%19)C)OCC(CO9)(CO%10)C.N#CC
• Title of publication: High-spin tetranuclear MnII2MnIV2 clusters with unique Mn(ii)–Mn(iv) magnetic exchange: synthesis, structures and magnetism
• Authors of publication: Zhou, Ai-Ju; Liu, Jun-Liang; Herchel, Radovan; Leng, Ji-Dong; Tong, Ming-Liang
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 17
• Pages of publication: 3182 - 3192
• a: 11.743 ± 0.0008 Å
• b: 16.1528 ± 0.0011 Å
• c: 23.0734 ± 0.0016 Å
• α: 70.345 ± 0.001°
• β: 85.093 ± 0.001°
• γ: 79.832 ± 0.001°
• Cell volume: 4055.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No