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Information card for entry 7117831
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Coordinates | 7117831.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Vanadium MOP |
---|---|
Chemical name | Vanadium benzenebipyrazolate |
Formula | C84 H60 N24 O40 V12 |
Calculated formula | C84 H60 N24 O40 V12 |
SMILES | c1c2c3ccc(c4cn5[V]678([O]9[V]%10%11(n%12cc(c%13ccc(c%14cn%15[n]([V]%16%17%18(n%19cc%20c%21ccc(c%22cn%23[V]%24%25%26([O]%27[V]%28(n%29cc(c%30ccc(c%31cn%32[V]%33%34%35([O]%36[V]%37(n1[n]([V]%36(n1cc(c%36ccc(c%38cn%39[V]%40([O]%16[V]%15([n]%39c%38)([OH2])([O]=CO%40)OC=[O]%17)([OH2])([O]=CO%18)[n]%19c%20)cc%36)c[n]%341)([OH2])([O]=CO%37)OC=[O]%33)c2)([OH2])([O]=CO%35)[n]%32c%31)[OH2])cc%30)c[n]%25%29)([OH2])([O]=CO[V]%27(n1cc(c[n]%281)c1ccc(c2cn([n]%11c2)[V]9([n]5c4)([OH2])([O]=CO8)OC=[O]%10)cc1)([n]%23c%22)([OH2])[O]=CO%26)OC=[O]%24)[OH2])cc%21)[OH2])c%14)cc%13)c[n]7%12)([OH2])OC=[O]6)[OH2])cc3 |
Title of publication | A vanadium(IV) pyrazolate metal-organic polyhedron with permanent porosity and adsorption selectivity |
Authors of publication | A. W. Augustyniak; M. Fandzloch; M. Domingo; I. Lakomsk; J. A. R. Navarro |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 14724 |
a | 20.084 ± 0.005 Å |
b | 20.084 ± 0.005 Å |
c | 20.084 ± 0.005 Å |
α | 90 ± 0.005° |
β | 90 ± 0.005° |
γ | 90 ± 0.005° |
Cell volume | 8101 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 217 |
Hermann-Mauguin space group symbol | I -4 3 m |
Hall space group symbol | I -4 2 3 |
Residual factor for all reflections | 0.0744 |
Residual factor for significantly intense reflections | 0.0683 |
Weighted residual factors for significantly intense reflections | 0.1601 |
Weighted residual factors for all reflections included in the refinement | 0.1648 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.25 |
Diffraction radiation wavelength | 0.71069 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/7117831.html
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