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Information card for entry 2018419
Preview
Coordinates | 2018419.cif |
---|---|
Structure factors | 2018419.hkl |
Original IUCr paper | HTML |
Chemical name | dodecaaquadi-μ~3~-hydroxido-deca-μ~2~-hydroxido- octacosaoxidotetracobalt(II)dodecamolybdenum(V) dodecahydrate |
---|---|
Formula | Co4 H60 Mo12 O64 |
Calculated formula | Co4 Mo12 O64 |
SMILES | [Co]12([O]3[Mo]4567([OH][Mo]89%10%11([Mo]%12%13%14([O]18)([O]%11[Co]1([OH2])([OH2])([O]8[Mo]%11%15%16%17([OH][Mo]%18%19%20%21([OH][Mo]%22%23([O]%24[Co]%25([OH2])([OH2])([OH2])[O]%26[Mo]%27%28%29([OH][Mo]%30%31%23%24(=O)[O]%22[Co]([O]%11[Mo]8%15(=O)([OH]9)([OH]6)[O]7%10)([O]4[Mo]35([OH]%30)([O]%27%31)([OH]%28)=O)([OH2])([OH2])[OH2])([Mo]3%26([O]2%29)(=O)([OH]%12)[O]%13[Mo]%18([OH]%14)([OH]3)(=O)([O]1%19)[O]%20%25)=O)([O]%16%21)([OH]%17)=O)=O)=O)[OH2])=O)=O)=O)([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O |
Title of publication | [Co^II^~4~Mo^V^~12~O~28~(OH)~12~(H~2~O)~12~]·12H~2~O: facilitating single-crystal growth by deuteration |
Authors of publication | Ellern, Arkady; Kögerler, Paul |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 3 |
Pages of publication | i17 - i19 |
a | 12.061 ± 0.003 Å |
b | 18.151 ± 0.005 Å |
c | 12.129 ± 0.003 Å |
α | 90° |
β | 93.403 ± 0.005° |
γ | 90° |
Cell volume | 2650.6 ± 1.2 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 4 |
Space group number | 11 |
Hermann-Mauguin space group symbol | P 1 21/m 1 |
Hall space group symbol | -P 2yb |
Residual factor for all reflections | 0.0644 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.1052 |
Weighted residual factors for all reflections included in the refinement | 0.1125 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2018419.html
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Users of the data should acknowledge the original authors of the
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