Information card for entry 4104056

Structure parameters

• Formula: C336 H312 O219 Pb12
• Calculated formula: C336 H312 O219 Pb12
• SMILES: O.O.O.O.O.O.O.O.O.[Pb]123([OH2])[O]=C(c4cc5c(cc4)c4c(C5(CC)CC)c5c6c7cc(C8=[O][Pb]9([OH2])(O8)[O]=C(c8cc%10c(cc8)c8c%11C(c%12cc%13C%14=[O][Pb]%15([OH2])([O]=C(c%16cc%17c(cc%16)c%16c(C%17(CC)CC)c%17c%18c%19cc(C%20=[O][Pb]%21([OH2])(O%20)[O]=C(c%20cc%22c(cc%20)c%20c%23C(c%24cc(C(=[O]2)O3)ccc%24c%23c2C(c3cc(C%23=[O][Pb]%24([OH2])([O]=C(c%25cc%26c(cc%25)c%25c%27C(c%28cc%29C%30=[O][Pb]%31([OH2])(O%30)[O]=C(c%30cc%32c(cc%30)c%30c%33C(c%34cc(C%35=[O][Pb]%36([OH2])([O]=C(c%37cc%38c(cc%37)c%37c(C%38(CC)CC)c%38c%39c(cc(C%40=[O][Pb]%41([OH2])(O%40)[O]=C(c%40cc%42c(cc%40)c%40c%43C(c%44cc(C%45=[O][Pb]%46([OH2])([O]=C(c%47cc%48c(cc%47)c(c(C%48(CC)CC)c%27c%28cc%29)c%25C%26(CC)CC)O%46)O%45)ccc%44c%43c%25C(c%26cc(C%27=[O][Pb]%28([OH2])([O]=C(c%29cc%43c(cc%29)c(c5C7(CC)CC)c4C%43(CC)CC)O%28)O%27)ccc%26c%25c%40C%42(CC)CC)(CC)CC)(CC)CC)O%41)cc%39)C(c%38c4c5c(cc(C7=[O][Pb]%25([OH2])(O7)[O]=C(c7cc%26c(cc7)c(c8C%10(CC)CC)c(C%26(CC)CC)c%11c%12cc%13)O%25)cc5)C(c%374)(CC)CC)(CC)CC)O%36)O%35)ccc%34c%33c4C(c5cc(C7=[O][Pb]8([OH2])([O]=C(c%10cc%11c(cc%10)c(c%17C%19(CC)CC)c%16C%11(CC)CC)O8)O7)ccc5c4c%30C%32(CC)CC)(CC)CC)(CC)CC)O%31)(CC)CC)O%24)O%23)ccc3c2c%20C%22(CC)CC)(CC)CC)(CC)CC)O%21)cc%18)O%15)O%14)(CC)CC)O9)cc6)O1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Metathesis in Single Crystal: Complete and Reversible Exchange of Metal Ions Constituting the Frameworks of Metal-Organic Frameworks
• Authors of publication: Sunirban Das; Hyunuk Kim; Kimoon Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3814 - 3815
• a: 48.85 ± 0.006 Å
• b: 48.85 ± 0.006 Å
• c: 48.85 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 116572 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 226
• Hermann-Mauguin space group symbol: F m -3 c
• Hall space group symbol: -F 4a 2 3
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No