Information card for entry 4500177

Structure parameters

• Common name: CoW12Si-DMF
• Formula: C54 H156 Cl Co3 N30 O95 Si2 W24
• Calculated formula: C54 H156 Cl Co3 N30 O95 Si2 W24
• SMILES: C1C[NH2][Co]23([NH2]CC[NH2]2)([NH2]1)[NH2]CC[NH2]3.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C1C[NH2][Co]23([NH2]CC[NH2]2)([NH2]1)[NH2]CC[NH2]3.C1C[NH2][Co]23([NH2]CC[NH2]3)([NH2]CC[NH2]2)[NH2]1.C(=O)N(C)C.CN(C=O)C.CN(C=O)C.CN(C=O)C.CN(C=O)C.C(=O)N(C)C.CN(C)C=O.CN(C)C=O.C(=O)N(C)C.[Cl-].O1[W]234(=O)O[W]567(=O)O[W]89%10(O[W]%11%12%13(O[W]%141(O[W]1%15(=O)(O[W]%16%17%18(O[W]%19(O%11)(=O)(O[W]%11%20(O%16)(=O)O[W]%16%21(O[W](O8)(=O)([O]%11%21[Si]([O]25%14)([O]%15%18[W](O%16)(O%17)(O1)(=O)O4)[O]9%13%19)(O6)O%20)(=O)O3)O%10)=O)O%12)(=O)O7)=O)=O.O=[W]1234O[W]567(=O)O[W]89(O2)(=O)O[W]2%10%11(O[W]%12%13(O3)([O]32[Si]2([O]%14%15[W]%16%17(O5)(O[W]5%18(O6)(=O)O[W]6%19(O[W]%15(O%16)(=O)(O[W]%14(O8)(O%10)(O%17)=O)O[W]3(O6)(O%12)(=O)O%11)(O[W](O1)(=O)(O5)(O%13)[O]2%18%19)=O)=O)[O]479)=O)=O.O.O.O
• 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: 13.1948 ± 0.0011 Å
• b: 20.9672 ± 0.0018 Å
• c: 29.02 ± 0.003 Å
• α: 93.34 ± 0.001°
• β: 95.474 ± 0.001°
• γ: 97.373 ± 0.002°
• Cell volume: 7905.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0933
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No