Information card for entry 7016620

Structure parameters

• Formula: C266.5 H223.5 Cl16 N74.5 O81 Zn8
• Calculated formula: C266.5 H223.5 Cl11.5 N74.5 O63 Zn8
• SMILES: [Zn]12345[n]6ccccc6c6[n]1n(cc6)Cc1ccc(Cn6[n]7[Zn]89%10([n]%11ccccc%11c7cc6)[n]6ccccc6c6[n]8n(cc6)Cc6ccc(Cn7[n]8[Zn]%11%12%13([n]%14ccccc%14c8cc7)[n]7ccccc7c7[n]%11n(cc7)Cc7ccc(Cn8[n]%11[Zn]%14%15([n]%16ccccc%16c%11cc8)([n]8ccccc8c8[n]%14n(cc8)Cc8ccc(Cn%11[n]3c(c3[n]2cccc3)cc%11)o8)[n]2ccccc2c2[n]%15n(cc2)Cc2ccc(Cn3[n]8[Zn]%11%14%15([n]%16ccccc%16c8cc3)[n]3ccccc3c3[n]%11n(cc3)Cc3ccc(Cn8[n]%11[Zn]%16%17([n]%18ccccc%18c%18[n]%16n(cc%18)Cc%16ccc(Cn%18[n]%13c(c%13[n]%12cccc%13)cc%18)o%16)([n]%12ccccc%12c%12[n]%17n(cc%12)Cc%12ccc(Cn%13[n]%16[Zn]%17%18([n]%19ccccc%19c%19[n]%17n(cc%19)Cc%17ccc(Cn%19[n]%10c(c%10[n]9cccc%10)cc%19)o%17)([n]9ccccc9c9[n]%18n(cc9)Cc9ccc(Cn%10[n]%17[Zn]%18%19([n]%20ccccc%20c%20[n]%18n(cc%20)Cc%18ccc(Cn%20[n]5c(c5[n]4cccc5)cc%20)o%18)([n]4ccccc4c%17cc%10)[n]4ccccc4c4[n]%19n(cc4)Cc4ccc(Cn5[n]%15c(c%10[n]%14cccc%10)cc5)o4)o9)[n]4ccccc4c%16cc%13)o%12)[n]4ccccc4c%11cc8)o3)o2)o7)o6)o1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CN(=O)=O.CN(=O)=O.CN(=O)=O
• Title of publication: Molecular squares, cubes and chains from self-assembly of bis-bidentate bridging ligands with transition metal dications.
• Authors of publication: Stephenson, Andrew; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10360 - 10369
• a: 25.726 ± 0.005 Å
• b: 42.927 ± 0.009 Å
• c: 66.265 ± 0.014 Å
• α: 90°
• β: 94.909 ± 0.013°
• γ: 90°
• Cell volume: 72911 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2306
• Residual factor for significantly intense reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.3249
• Weighted residual factors for all reflections included in the refinement: 0.3648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No