Information card for entry 7123163

Structure parameters

• Formula: C28 H210 N7 Na12 Ni14 O134 P14 Si W9
• Calculated formula: C28 H63 N7 Na5 Ni14 O118 P14 Si W9
• SMILES: [W]1234(=O)O[W]567(O[W]89%10(O[W]%11%12(O2)([O]24[W]4(O3)(=O)(O[W]3%13%14(O[W]%15(O1)(O7)(=O)=[O][Ni]17%16([O]3%15[Si]32[O]5%10[Ni]25([O]=8)([O]=6)[O]1[Ni]168([O]5P5(=O)[O]%10[Ni]%15%17%18([O]2[Ni]2%19%20([O]=[W]%21(O4)(O%14)(=O)O[W](O%12)(O9)([O]32%21)(=O)=[O]%19)[O]7[Ni]234([O]%15%20P7(=O)[O]9[Ni]%12%14%15([O]2[Ni]2%19%20([O]%213[Ni]([O]4P3([O]%18[Ni]4%18%10(OP%10(=O)O[Ni]%22%23%24%25[O]%26%27[Ni]%28%29([O]4[Ni]4%30([O]=3)(OP3(=O)[O]%31[Ni]%32([O]%22%29)([O](P(=O)(O%23)C(P(=O)(O%24)O%32)(O)CCC[NH3+])[Na]%31[OH2])(OP(=O)([O]%284)C3([OH]%30)CCC[NH3+])[OH2])[OH2])([OH2])[OH2][Na]%27[O](P%26(=[O]%18)C%10([OH]%25)CCC[NH3+])[Na]([OH2])([OH2])[OH2])OP(=O)(O8)C5(O)CCC[NH3+])C7(O)CCC[NH3+])([O]%20P(=O)(O%14)C(P(=O)(O2)O%12)(O)CCC[NH3+])(OP(=O)(O%19)C(P%21(O%16)=[O]6)(O)CCC[NH3+])([OH2])[OH2])[OH2])[OH2][Na]9([OH2]%15)[OH2])[O]1%17)[OH2])[OH2])[O]=%13)=O)O%11)=O)=O)=O.[Na]([OH2])[OH2].O.O.O.O.O.O.O.O.O.O
• Title of publication: An unprecedented {Ni14SiW9} hybrid polyoxometalate with high photocatalytic hydrogen evolution activity
• Authors of publication: Paille, Grégoire; Boulmier, Amandine; Bensaid, Alexandre; Ha-Thi, Minh-Huong; Tran, Thu-Trang; Pino, Thomas; Marrot, Jérôme; Rivière, Eric; Hendon, Christopher H.; Oms, Olivier; Gomez-Mingot, Maria; Fontecave, Marc; Mellot-Draznieks, Caroline; Dolbecq, Anne; Mialane, Pierre
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 15.2253 ± 0.0017 Å
• b: 23.007 ± 0.002 Å
• c: 29.976 ± 0.003 Å
• α: 111.942 ± 0.006°
• β: 90.443 ± 0.007°
• γ: 98.293 ± 0.007°
• Cell volume: 9616 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1308
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2466
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No