Information card for entry 7018617

Structure parameters

• Formula: C49 H70 Cl4 N8 O26 Y2
• Calculated formula: C49 H56 Cl4 N8 O26 Y2
• SMILES: [Y]1234([O]=C5O[Y]678([N]9=Cc%10c(c(cc(C)c%10)C=NCCCN=Cc%10cc(cc(c%10O6)C=[N]8CCC9)C)O7)([OH2])([OH2])[O]45)(Cl)([N]4CCC[N]1=Cc1cc(cc(C=NCCCN=Cc5c(c(cc(C)c5)C=4)O2)c1O3)C)O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Fixation of carbon dioxide by macrocyclic lanthanide(iii) complexes under neutral conditions producing self-assembled trimeric carbonato-bridged compounds with μ(3)-η(2):η(2):η(2) bonding.
• Authors of publication: Bag, Pradip; Dutta, Supriya; Biswas, Papu; Maji, Swarup Kumar; Flörke, Ulrich; Nag, Kamalaksha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 3414 - 3423
• a: 13.494 ± 0.012 Å
• b: 14.883 ± 0.014 Å
• c: 19.108 ± 0.018 Å
• α: 69.24 ± 0.02°
• β: 80.39 ± 0.02°
• γ: 65.12 ± 0.02°
• Cell volume: 3255 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1991
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No