Information card for entry 7018615

Structure parameters

• Formula: C73 H92 Cl7 Gd3 N12 O29
• Calculated formula: C73 H84 Cl7 Gd3 N12 O29
• SMILES: [Gd]1234(Cl)(Oc5c6C=[N]4CCC[N]3=Cc3cc(cc(C=[NH+]CCC[NH+]=Cc5cc(c6)C)c3O1)C)([OH2])[O]1[Gd]345(Cl)(Oc6c7C=[N]5CCC[N]4=Cc4cc(cc(C=[NH+]CCC[NH+]=Cc6cc(c7)C)c4O3)C)([OH2])[O]3[Gd]456(Cl)(Oc7c8C=[N]6CCC[N]5=Cc6cc(cc(C=[NH+]CCC[NH+]=Cc7cc(c8)C)c6O4)C)([OH2])[O]2=C13.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=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: 17.1705 ± 0.0011 Å
• b: 18.1041 ± 0.0011 Å
• c: 18.1652 ± 0.0011 Å
• α: 70.051 ± 0.001°
• β: 63.018 ± 0.001°
• γ: 78.106 ± 0.001°
• Cell volume: 4721.3 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.134
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No