Information card for entry 4342038

Structure parameters

• Formula: C12 H190 N4 Na24 Ni4 O241 Sb4 W40
• Calculated formula: C12 H4 N4 Na11.4 Ni4 O191 Sb4 W40
• SMILES: [W]1234(=[O][Ni]5678[n]9c(C(=O)O5)c5[n](cc9)[Ni]9%10(OC5=O)([OH2])[O]=[W]5%11%12([O]%13%14[W]%15%16(=[O][Ni]%17%18%19([n]%20c(c%21[n]([Ni]%22%23(OC%21=O)(=O)[O]=[W]%21%24%25([O]%26%27[W]%28(=[O]6)(=O)(O[W]6%29([O]%301[W]1(=O)(O3)(O6)O[W]36([O]%31([W](O%22)(=O)(O%25)(O3)O[W]%31(=O)(O1)(O[W]%26(=O)(O%29)(O%28)O%24)O6)[Sb]%27%30)(=O)O[W]13(=O)(O[W]6%22(=O)(=O)[O]%24[W]%25(=[O]7)([O]7%26[W]%27%28(=O)(O%25)O[W]%25%247(=O)[O]%22[W]7%22([O]%24%29[W]%30(=O)(=O)(O[W]%31%32([O]%33([W](=[O]8)(=O)(O%27)(O%31)O[W]%33(=O)(O%28)(O%32)O[W]%24(=O)(O%25)(O%30)O%22)[Sb]%26%29)(=O)=O)O7)(=O)O3)(O%23)[O]16)O4)(=O)O2)O%21)=O)cc%20)C(=O)O%17)[O]=[W]123([O]46[W]7(=O)(O1)(O[W]14(=O)(O2)O[W]24([O]8([W](=[O]9)(=O)(O%12)(O2)O[W]8(=O)(O1)(O[W]%13(=O)(O7)(O%16)O%11)O4)[Sb]%146)(=O)O[W]12(=O)(O[W]46(=O)(=O)[O]7[W]8(=[O]%18)([O]9%11[W]%12%13(=O)(O8)O[W]879(=O)[O]6[W]67([O]9%14[W]%16(=O)(=O)(O[W]%17%18([O]%20([W](=[O]%19)(=O)(O%12)(O%17)O[W]%20(=O)(O%13)(O%18)O[W]9(=O)(O8)(O%16)O7)[Sb]%11%14)(=O)=O)O6)(=O)O2)(=[O]%10)[O]14)O3)O%15)=O)(=O)O5)=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Rearrangement of a Krebs-Type Polyoxometalate upon Coordination of N,O-Bis(bidentate) Ligands.
• Authors of publication: Artetxe, Beñat; Reinoso, Santiago; San Felices, Leire; Lezama, Luis; Pache, Aroa; Vicent, Cristian; Gutiérrez-Zorrilla, Juan M
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 409 - 411
• a: 43.6689 ± 0.0007 Å
• b: 19.2964 ± 0.0003 Å
• c: 26.5627 ± 0.0004 Å
• α: 90°
• β: 94.788 ± 0.002°
• γ: 90°
• Cell volume: 22305 ± 0.6 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: 0.0763
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No