Information card for entry 4500174

Structure parameters

• Common name: CoW12P-DEF
• Formula: C31 H24 Co N12 O46 P W12
• Calculated formula: C31 H24 Co N12 O46 P W12
• SMILES: C1C[NH2][Co]23([NH2]CC[NH2]2)([NH2]1)[NH2]CC[NH2]3.C(C)N(C=O)CC.C(C)N(C=O)CC.C(C)N(C=O)CC.C(C)N(C=O)CC.C(C)N(C=O)CC.C(C)N(C=O)CC.O=[W]1234[O]56P78[O]9%10[W]%11%12%13(O[W]%14%15%16(=O)O[W]%17%18(O%11)([O]%11=8[W]8%19(=O)(O[W]%205(O[W]9(O%19)(=O)(O%13)O[W]%10(=O)(O1)(O[W]1(O[W]5(O[W]6(O2)(O%20)(O[W]%11(O8)(O5)(O%17)=O)=O)(O%14)(=O)[O]7%151)(O3)(=O)O%16)O%12)(=O)O4)O%18)=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: 14.538 ± 0.003 Å
• b: 19.929 ± 0.004 Å
• c: 28.151 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8156 ± 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: 0.1062
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No