Information card for entry 2004330

Structure parameters

• Formula: C48 H80 Cr Fe Mo6 Na2 O40
• Calculated formula: C48 Co2 Mo6 Na2 O40
• SMILES: [Mo]123456([Mo]789%10([Mo]%11%121([O]27)([O]4[Co]1(OC(=[O]%12)CC)(OC(=[O]5)CC)(OC(=[O]%11)CC)[O]2[Mo]457%11%12([Mo]%13%142([Mo]2%154([O]5%13)([O]7[Co]([O]38)(OC(=[O]%10)CC)(OC(=[O]%15)CC)(OC(=[O]%11)CC)OC(=[O]2)CC)(O%14)OC(=O)CC)(OC(=O)CC)(OC(=[O]1)CC)OC(=[O]%12)CC)OC(=O)CC)(O9)OC(=O)CC)(OC(=O)CC)OC(=[O]6)CC)OC(=O)CC.[Na+].[Na+]
• Title of publication: A Novel Octanuclear Mixed-Metal Cluster: Na~2~[Cr~0.5~Fe~0.5~Mo~3~O~4~(O~2~CEt)~8~]~2~
• Authors of publication: Liu, H.; Xu, L.; Huang, J.; Chen, W.; Zhang, Q.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 69 - 72
• a: 12.981 ± 0.005 Å
• b: 14.021 ± 0.004 Å
• c: 12.356 ± 0.006 Å
• α: 109.81 ± 0.04°
• β: 117.51 ± 0.03°
• γ: 90.36 ± 0.04°
• Cell volume: 1840.5 ± 1.6 ų
• Cell temperature: 296 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 significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.064
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No