Information card for entry 7101118

Structure parameters

• Formula: C148 H134 Ca2 Mn13 N10 O54
• Calculated formula: C128 H90 Ca2 Mn13 O54
• SMILES: [Ca]1234567[O]=C(O[Mn]89%10[O]1([Mn]1%11%12%13[O]=C(O[Mn]%14%15%16%17[O]1[Mn]1%18%19([O]28)[O]28[Mn]%20%21%22%23[O]%10%14[Mn]%10%14([OH2])([O]=C(O9)c9ccccc9)OC(=[O][Mn]9([O]%22%10)([OH2])(OC(=[O][Ca]%10%22%242([O]=C(O%16)c2ccccc2)([O]%17%239)[O]=C(O[Mn]29([O]%10([Mn]%108([O]=C(O%20)c8ccccc8)(OC(=[O]%21)c8ccccc8)[O]=C(O[Mn]8%16([O]%18%10)([O]%109[Mn]9([O]=C(O%11)c%11ccccc%11)(OC(=[O]%12)c%11ccccc%11)([O]%11[Mn]%12%10([OH2])([O]=C(O2)c2ccccc2)OC(=[O][Mn]%11([OH2])(OC(=[O]5)c2ccccc2)([O]8%12C)[O]7%169)c2ccccc2)[O]6%13%19)[O]=C(O4)c2ccccc2)c2ccccc2)C(=[O]%24)c2ccccc2)[O]1%22)c1ccccc1)c1ccccc1)[O]%15%14C)c1ccccc1)c1ccccc1)C(=[O]3)c1ccccc1)c1ccccc1
• Title of publication: The first high oxidation state manganese/calcium cluster: relevance to the water oxidizing complex of photosynthesis
• Authors of publication: Mishra, Abhudaya; Wernsdorfer, Wolfgang; Abboud, Khalil A.; Christou, George
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 1
• Pages of publication: 54 - 56
• a: 15.0839 ± 0.0017 Å
• b: 16.3794 ± 0.0019 Å
• c: 17.959 ± 0.002 Å
• α: 112.343 ± 0.002°
• β: 103.301 ± 0.002°
• γ: 92.272 ± 0.002°
• Cell volume: 3953.9 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1859
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No