Information card for entry 7229671

Structure parameters

• Formula: C88 H204 Mn9 N56 Na6 O275 P10 W60
• Calculated formula: C88 H120 Mn9 N56 Na6 O275 P10 W60
• SMILES: O=[W]1234O[W]567(O[W]89%10([O]5P5%11=[O][W]%12%13(=O)(O[W]%14%15%16(O[W]%17%18%19(O[W]%20([O]%11[W]%11(O[W]%21(O5)(O[W]5%22%23(O[W]%24(=O)(O%17)([O]%18P(=[O]%14)([O]%14[W]%17(O%24)(=O)(O%23)O[W]%14(O%19)(O%15)(O[W]%14%15%18([O]%19P%23%24=[O][W]%25(O[W]%26%27(O[W]%28%29%30(O[W]%31%32%33(O[W]%34%35%36(O[W]%37([O]1P1%38=[O][W](O%13)(O%37)(O[W](O%33)(O%28)(O%25)(OP%13%25=[O][W]%28%33%37(O[W](O[W](O%34)(O2)([O]%351)(=O)O[W]([O]%31%13)(O%32)(O%33)(O[W](=O)(O%29)([O]%30%25)(O%37)O[W]1(O%26)(O[W](O5)(O%28)(O[W]%19(=O)(O%14)(O1)O%17)(O%23)=O)([O]%24%27)=[O][Mn]125([N](=C(c%13cccc(C(=[N]2NC(=[O]5)N)C)[n]1%13)C)NC(=O)N)[OH2])=O)(O%21)(O%38)(=O)O4)=O)=O)(=O)O%36)(O8)(=O)O3)=O)=O)=O)(O%15)=O)(O%16)(=O)O%18)=O)=O)O%22)O%11)=O)(=O)O7)(O%20)(O6)=O)(O%12)(O9)=O)=O)=O)O%10)=[O][Mn]1234([N](=C(c5cccc([n]15)C(=[N]2NC(=[O]4)N)C)C)NC(=[O]3)N)[OH2])=O.c1c2C(=[N]3[Mn]45([n]2c(cc1)C(=[N]5NC(=[O]4)N)C)([OH2])([OH2])[O]=C(N3)N)C.c12cccc3C(=[N]4[Mn]5([N](=C1C)NC(=[O]5)N)([n]23)([OH2])([OH2])[O]=C(N4)N)C.[Na+].[Mn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O.[Na+].O.O.O.O.O.O.O.[Na+].O.[OH2][Mn]1234([N](=C(c5cccc(C(=[N]2NC(=[O]3)N)C)[n]15)C)NC(=[O]4)N)[OH2].O.O.O1[W]234(O[W]567(O[W]89%10(O[W]%11%12%13(OP%14%15=[O][W]%16%17%18(=O)O[W]%19%201(O[W]1%21(=O)(O[W]%22%23([O]%15[W](O%11)(O%22)(O[W]%11%15(O[W]([O]%14%11)(O[W]%11%14%22(O[W]%24%25%26(O[W]%27%28%29(O[W]%30%31%32(O[W]%33%34%35(O[W]%36%37([O]=P%38%39O[W]%40%41(O[W]%42%43%44([O]=P%45%46[O]%27[W](O[W]%27%47(O[W]%48(O[W](=O)(O%15)([O]%14P(=[O][W](O%11)(O[W](O%29)(O%30)(O%36)(O%45)=O)(O%17)(=O)O%26)([O]%25%47)O%48)(O%27)O%22)(=O)(O%43)O%13)(O%24)=O)(O%28)(O%42)(O[W](=O)(O%31)([O]%32%46)(O%44)O[W](O%33)(O%41)(O[W]%11(=O)(O%40)([O]%38[W](O2)(O%11)(O%34)(=O)O%37)O7)([O]%35%39)=[O][Mn]27%11([N](=C(c%13cccc(C(=[N]7NC(=[O]%11)N)C)[n]2%13)C)NC(=O)N)[OH2])=O)=O)(O9)=O)(O%19)=O)=O)=O)=O)=O)=O)(O%23)(O%18)=[O][Mn]279%11([N](=C(c%13cccc([n]2%13)C(=[N]7NC(=[O]%11)N)C)C)NC(=[O]9)N)[OH2])(O%12)=O)(O[W](=O)(O8)(O1)([O]%21P(=[O]%20)([O]35)O%10)O6)=O)(O%16)=O)O4)=O)=O)=O)=O)=O.[Na+].O.O.[Na+].O.O.O.O.O.O.c12cccc3C(=[N]4[Mn]5([n]23)([N](=C1C)NC(=[O]5)N)([OH2])([OH2])[O]=C(N4)N)C.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: 18.523 ± 0.004 Å
• b: 19.013 ± 0.004 Å
• c: 28.923 ± 0.006 Å
• α: 80.663 ± 0.003°
• β: 79.162 ± 0.003°
• γ: 74.784 ± 0.003°
• Cell volume: 9585 ± 4 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: 0.0974
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1594
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No