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Information card for entry 1540550
Preview
Coordinates | 1540550.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C222 H163 F60 N41 O62 S22 Zn9 |
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Calculated formula | C213 H163 F33 N36.5 O44 S13 Zn9 |
SMILES | [Zn]1234[OH][Zn]56[OH][Zn]789[N](c%10ccc(OC)cc%10)=Cc%10[n]8cc(cc%10)c8c[n]%10[Zn]%11%12%13[OH2][Zn]%14%15[n]%16c(c%17[n]%15cc(c%15ccc([n]6c%15)C=[N]5c5ccc(OC)cc5)cc%17)ccc(c%16)c5c[n]6[Zn]([OH][Zn]%15%16%17[n]%18cc(c%19ccc%20[n]([Zn]%21([OH]%14)([n]%14cc(c%22ccc([n]3c%22)C=[N]1c1ccc(OC)cc1)ccc%20%14)[n]1cc(c3ccc([n]4c3)C=[N]2c2ccc(OC)cc2)ccc1c1[n]%21cc(cc1)c1c[n]%15c(cc1)C=[N]%17c1ccc(OC)cc1)c%19)ccc%18C=[N]%16c1ccc(OC)cc1)([OH][Zn]12([n]3cc(c4ccc([n]%12c4)c%10cc8)ccc3C=[N]1c1ccc(OC)cc1)[n]1cc(c3ccc([n]%13c3)c3[n]%11cc(c4ccc([n]9c4)C=[N]7c4ccc(OC)cc4)cc3)ccc1C=[N]2c1ccc(OC)cc1)[N](=Cc6cc5)c1ccc(OC)cc1.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(F)(F)F.S(=O)(=O)([O-])c1cc2c(cc1)cccc2.S(=O)(=O)([O-])c1cc2c(cc1)cccc2.N#CC |
Title of publication | Dual stimuli-induced formation of a μ-hydroxido bridged [Zn9L5(μ-OH)6]12+half-pipe |
Authors of publication | Wood, Christopher; Ronson, Tanya; McConnell, Anna; Roberts, Derrick A.; Nitschke, Jonathan |
Journal of publication | Chem. Sci. |
Year of publication | 2015 |
a | 15.8416 ± 0.0011 Å |
b | 55.356 ± 0.004 Å |
c | 33.875 ± 0.0019 Å |
α | 90° |
β | 90.229 ± 0.003° |
γ | 90° |
Cell volume | 29706 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1996 |
Residual factor for significantly intense reflections | 0.1869 |
Weighted residual factors for significantly intense reflections | 0.4455 |
Weighted residual factors for all reflections included in the refinement | 0.4548 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.374 |
Diffraction radiation wavelength | 0.6889 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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