Information card for entry 7242635

Structure parameters

• Formula: C48 H42 Cu2 Mo12 N9 O48 P
• Calculated formula: C48 H42 Cu2 Mo12 N9 O48 P
• SMILES: [Mo]1234(O[Mo]567(=O)[O]89=P%10%11[O]%12%13[Mo]%14%15%16(O[Mo]%179(O5)(O[Mo]58(O[Mo]8%12(O[Mo]9(O5)(=O)(O[Mo]5(O[Mo]%13(=[O][Cu]%12%13([n]%18n(Cc%19ccc(C(=O)O)cc%19)ccc%18c%18[n]%12cccc%18)([O]=C(O%13)c%12ccc(cc%12)Cn%12ccc%13[n]%12[Cu]%12([OH2])([n]%18c(cccc%18)c%18ccn(Cc%19ccc(cc%19)C(=O)O)[n]%12%18)[n]%12ccccc%13%12)[OH2])(O%14)(O[Mo]%12%13([O]%14%10[Mo](=O)(O[Mo]%14(=O)(O%12)(O%16)O%17)(O7)(O3)O%13)(O5)=O)O8)(O1)(=O)[O]4%119)O2)(=O)O%15)(=O)O6)=O)=O)=O
• Title of publication: Assembly, structures and properties of polyoxometalate-based supramolecular complexes involving in situ transformation of single-branch N-donor cyano ligands
• Authors of publication: Wang, Xiang; Li, Yunhui; Zhang, Tong; Ma, Sijia; Wang, Xiuli
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 19
• Pages of publication: 3477 - 3487
• a: 13.186 ± 0.005 Å
• b: 16.56 ± 0.005 Å
• c: 17.567 ± 0.005 Å
• α: 86.945 ± 0.005°
• β: 86.378 ± 0.005°
• γ: 76.76 ± 0.005°
• Cell volume: 3724 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No