Information card for entry 7010721

Structure parameters

• Formula: C18 H36 Gd Mo6 N3 O33
• Calculated formula: C18 H24 Gd Mo6 N3 O33
• SMILES: [C@H]1(C)C2=[O][Mo]34(=O)(=O)O[C@@H](C)C5=[O][Mo]67(=O)(=O)O[C@@H](C)C8=[O][Mo]9(=O)(=O)(O1)[O]2[Gd]12%10%11%12([O]9[Mo]9%13(=O)(=O)O[C@@H](C)C(=[O][Mo]%14([O]71)(=O)(=O)O[C@@H](C)C(=[O][Mo]1([O]42)(=O)(=O)O[C@@H](C)C(=[O]9)[O]%111)[O]%12%14)[O]%10%13)([O]68)[O]35.[C@@H]1(C)C2=[O][Mo]34(=O)(=O)O[C@H](C)C5=[O][Mo]67(=O)(=O)O[C@H](C)C8=[O][Mo]9(=O)(=O)(O1)[O]2[Gd]12%10%11%12([O]9[Mo]9%13(=O)(=O)O[C@H](C)C(=[O][Mo]%14([O]71)(=O)(=O)O[C@H](C)C(=[O][Mo]1([O]42)(=O)(=O)O[C@H](C)C(=[O]9)[O]%111)[O]%12%14)[O]%10%13)([O]68)[O]35.N.N.N.N.N.N
• Title of publication: A new heterometalate anion [GdMo6(CH3CHOCOO)6O15]3– with a nine-coordinate gadolinium encapsulated at the center
• Authors of publication: Wu, Chuan-De; Lu, Can-Zhong; Liu, Jia-Cheng; Zhuang, Hong-Hui; Huang, Jin-Shun
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 21
• Pages of publication: 3202
• a: 16.344 ± 0.004 Å
• b: 16.344 ± 0.004 Å
• c: 26.728 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6183 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No