Information card for entry 4500172

Structure parameters

• Common name: CoMo12P-DEF
• Formula: C36 H90 Co Mo12 N12 O46 P
• Calculated formula: C36 H90 Co Mo12 N12 O46 P
• SMILES: [Mo]1234(O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12%13(=O)O[Mo]%14%15%16(=O)O[Mo]%17%18%19(=O)O[Mo]%20(=O)([O]3([Mo](O8)(O2)(O%20)(O%12)=O)=P23[O]8%19[Mo](O6)(=O)(O1)(O[Mo]18(O%18)(O[Mo](O%15)(O%11)(O[Mo](=O)(O5)(O9)([O]7%102)O1)(=O)[O]%13%163)=O)O%17)(O%14)O4)=O)=O.[Co]123([NH2]CC[NH2]1)([NH2]CC[NH2]2)[NH2]CC[NH2]3.N(CC)(C=O)CC.N(C=O)(CC)CC.N(CC)(CC)C=O.N(CC)(C=O)CC.N(CC)(C=O)CC.N(C=O)(CC)CC
• Title of publication: Structural and Selective Gas Adsorption Studies of Polyoxometalate and Tris(ethylenediamine) Cobalt(III) Based Ionic Crystals
• Authors of publication: Dey, Chandan; Das, Raja; Pachfule, Pradip; Poddar, Pankaj; Banerjee, Rahul
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 139
• a: 14.395 ± 0.003 Å
• b: 19.836 ± 0.004 Å
• c: 28.009 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7998 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No