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Information card for entry 7101118
Preview
Coordinates | 7101118.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C148 H134 Ca2 Mn13 N10 O54 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/7101118.html
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