Information card for entry 1540550

Structure parameters

• Formula: C222 H163 F60 N41 O62 S22 Zn9
• 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 ų
• 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