Information card for entry 7229670

Structure parameters

• Formula: C44 H104 Co4.5 N28 Na2 O138 P5 W30
• Calculated formula: C44 H60 Co4.5 N28 Na2 O138 P5 W30
• SMILES: [W]1234(=O)[O]=P56O[W]789(O[W]%10%11%12(O[W]%13%14(O[W]%15%16%17(O[W]%18%19%20([O]%21[W]%22%23(O[W]%24%25%26(O[W]%27%28%29(O[W]%30%31(O%24)(O[W]%24(=O)([O]=P%32%21[O]%15[W](O%22)(O%16)(O[W](O[W](O[W]%15%16%21([O]%22[W]%33(O[W]%34%35(O7)(O[W]7%36(O%33)(O[W]%33%37(O[W](O[W]%38%39(O[W]%40%41(O%27)([O]%27[W]%42%43(O[W]%44([O]=P%27([O]%27[W](O%38)(=O)(O%33)(O%40)O[W]%27(O%42)(O%44)(=O)O%36)O%39)(O%34)(=O)O[W]%27%33(O[W](O%17)(O%32)(O%20)(=O)O9)(O[W]9(=O)(O%19)(O[W](O%28)(O%43)(O%33)([O]%29P([O]%269)(=[O]%27)O%31)=O)O%25)=O)(=[O][Co]9%17%19%20([O]=C(N)N[N]%19=C(c%19[n]%20c(ccc%19)C(=[N]%17NC(=[O]9)N)C)C)[OH2])O%41)=O)(O%30)=O)([O]=P%22([O]7%37)O%35)(O2)(=O)O%21)(O%15)=O)=O)=O)(O%10)(=O)O%16)=O)(O1)(O%11)([O]6%12)=O)([O]5%13)(O%14)(O3)=[O][Co]1235([O]=C(N[N]5=C(c5cccc(C(C)=[N]2NC(=[O]1)N)[n]35)C)N)[OH2])(=O)O%24)(O%23)O4)=O)=O)=O)(O%18)=O)=O)=O)(O8)=O)=O)=O.[Co]1234([O]=C(N)N[N]2=C(c2cccc(C(=[N]4NC(=[O]1)N)C)[n]32)C)([OH2])[OH2].[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Co]1234([O]=C(N)N[N]2=C(c1[n]3c(ccc1)C(=[N]4NC(=[O]1)N)C)C)([OH2])[OH2].[Na+].[Na+].O.O.O.O.O.O.O.O
• Title of publication: Two hybrid polyoxometalates constructed from Preyssler P5W30 clusters and Schiff base exhibiting interesting third-order NLO properties
• Authors of publication: Shi, Jie; Xiong, Yao; Zhou, MengJie; Chen, Lu; Xu, Yan
• Journal of publication: RSC Advances
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 87
• Pages of publication: 55427
• a: 18.672 ± 0.006 Å
• b: 19.068 ± 0.006 Å
• c: 28.995 ± 0.009 Å
• α: 81.025 ± 0.004°
• β: 78.083 ± 0.004°
• γ: 73.649 ± 0.004°
• Cell volume: 9639 ± 5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1808
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No