Information card for entry 7241567

Structure parameters

• Formula: C8 H31 N7 Ni6 O45 P W9
• Calculated formula: C8 N7 Ni6 O45 P W9
• SMILES: [W]1234(O[W]567(O[W]89([O]%10[Ni]%11%12%13([O]%14[Ni]%15%16%17([O]%18[Ni]%19%20%21([O]%22[W]%23%24%25(O[W]%26(O[W](O1)([O]%19[Ni]1%19([O]%12%21)([O]3%13)[NH](CC[NH2]%19)CC[NH2]1)(O%23)([O]%25=P([O]%11%17%20)([O]479)[O]13[W]4(O[W]3(O[W]1([O]%16[Ni]1%10%14([OH2])[NH2]CC[NH2]1)(O4)(O8)=O)(O6)(O%26)=O)([O]%15[Ni]1%18%22([OH2])[NH2]CC[NH2]1)(O%24)=O)=O)(O5)=O)=O)[OH2])[OH2])[OH2])(O2)=O)=O)=O.O.O.O
• Title of publication: Two new hexa-Ni-substituted polyoxometalates in the form of an isolated cluster and 1-D chain: syntheses, structures, and properties
• Authors of publication: Sun, Jun-Jun; Wang, Yue-Lin; Yang, Guo-Yu
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 13.2794 ± 0.0009 Å
• b: 18.7657 ± 0.0013 Å
• c: 22.0251 ± 0.0013 Å
• α: 90°
• β: 112.835 ± 0.003°
• γ: 90°
• Cell volume: 5058.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No