Information card for entry 2012529

Structure parameters

• Formula: C8 H97 Mo18 N4 Na7 O100
• Calculated formula: C8 H8 Mo18 N4 Na7 O100
• SMILES: [Mo]1234([O]5[Mo]67([O]8[Mo]9%10%11([O]%12[Mo]%13%14(O%11)(=O)OC(=[O][Mo]%11%15%16([O]%17[Mo]%18%19([O]%20[Mo]%21%22%23([O]%24[Mo]([O]1[Mo]1%24([O]%22[Mo]%22([O]%21[Mo]%21%20([O]%22[Mo]%20([O]%18[Mo]%17([O]%14%15)(O%20)(=O)=O)([O]%19%21)(=O)=O)(=O)=O)(O1)(=O)=O)(=O)=O)([O]2[Mo]15([O]6[Mo]2([O]5[Mo]6([O]9[Mo]85([O]72)(=O)=O)([O]%10[Mo]%12(O6)(=O)(=O)[O]%13%11)(=O)=O)(O1)(=O)=O)(=O)=O)(O%23)(=O)OC(=[O]4)CN)=O)(O%16)=O)=O)CN)=O)(O3)=O)=O.[Na+].[Na+].[Na+].[Na+].[O-]C(=O)CN.[O-]C(=O)CN.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: New girdle-like Mo~18~ polyanions linked into chains
• Authors of publication: Liu, Guang; Zhang, Shi-Wei
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: m92 - m94
• a: 11.913 ± 0.002 Å
• b: 15.027 ± 0.003 Å
• c: 15.466 ± 0.003 Å
• α: 114.37 ± 0.03°
• β: 99 ± 0.03°
• γ: 99.17 ± 0.03°
• Cell volume: 2412.6 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes