Information card for entry 7209906

Structure parameters

• Formula: C8 H68 Mn2 Mo12 N6 Na4 O78 P6
• Calculated formula: C8 H16 Mn2 Mo12 N6 Na4 O78 P6
• SMILES: C1NCP2(=O)O[Mo]345([O]6P78=[O]9[Mo]%10%11(=O)(=O)O[Mo]9(OP1(O%11)=O)(=O)(=[O][Mn]19%11([O]8[Mn]8%12%13([O]=[Mo]%14%15%16(O[Mo]%17%18(=O)(=O)O[Mo]%19%20(O[Mo]%21(O[Mo]%22%23(O[Mo](O%15)(=O)(=[O]8)(OP(=O)(CNCP(O%17)(O%16)=O)O%23)[O]%22P(=[O]%14%18)([O]%19%21)[O]%11%13)(=O)=[O]1)(=O)(=[O]9)OC(=[O]%20)C)(=O)=O)=O)[O]=[Mo]6(O[Mo]16(OC(=O[Mo](O%10)([O]71)(=O)(O6)=O)C)(=O)=[O]%12)(O2)(O5)=O)[O]=4)O3)=O.[NH4+].O.[NH4+].O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.O.O.O.[NH4+].[NH4+].O.O.O.O.[Na+].[Na+]
• Title of publication: Self-assembly of two ring-shaped hexanuclear Mo(vi) clusters
• Authors of publication: Yang, Lu; Zhou, Zhen; Ma, Pengtao; Wang, Jingping; Niu, Jingyang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 5452
• a: 13.636 ± 0.005 Å
• b: 17.391 ± 0.006 Å
• c: 20.271 ± 0.008 Å
• α: 74.282 ± 0.007°
• β: 81.167 ± 0.007°
• γ: 78.259 ± 0.007°
• Cell volume: 4506 ± 3 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: 0.1479
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No