Information card for entry 7000578

Structure parameters

• Formula: C24 H81 N6 Na2 Ni3 O56 P W10
• Calculated formula: C16 N4 Na1.1 Ni2 O47.9 P W10
• SMILES: O=[W]123=[O][Ni]456[O]=[W]789([O]%10P%11%12=[O][W]%13(O1)(O7)(O[W]1(=O)(O8)O[W]78(O[W]%10(O9)(=O)(=[O][Ni]9%10([N]%14(CC[O]%10[W]%10(=O)(=[O]5)(O2)[O]%12[W]2(O[W](O%11)(O8)(O[W](O3)(O%13)(=O)O2)(=O)O1)(=[O]9)(=O)O%10)CCN(CC%14)CCO)[O]=7)[O]6CC[N]14CCN(CC1)CCO)=O)=O)=O.[Na+].O.O.O.O.O.O.O.O
• Title of publication: Grafting ligands to direct the self-assembly of Co/Ni2+ substituted polyoxometalate clusters
• Authors of publication: Ritchie, Chris; Boyd, Thomas; Long, De-Liang; Ditzel, Evert; Cronin, Leroy
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 9
• Pages of publication: 1587 - 1592
• a: 19.7772 ± 0.0008 Å
• b: 14.9644 ± 0.0007 Å
• c: 24.4378 ± 0.0011 Å
• α: 90°
• β: 106.709 ± 0.003°
• γ: 90°
• Cell volume: 6927.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No