Information card for entry 2210513

Structure parameters

• Chemical name: Tetrahydronium hexaaquacobalt(II) bis{[propane-1,3-diyldiamine-N,N,N',N'-tetraacetato]cobalt(III)} octamolybdate hexahydrate
• Formula: C22 H64 Co3 Mo8 N4 O58
• Calculated formula: C22 H64 Co3 Mo8 N4 O58
• SMILES: C1[N]23CC(=O)O[Co]452(OC(=O)C[N]5(CC1)CC(=O)O4)OC(=O)C3.O=[Mo]123(O[Mo]45(=O)(O[Mo]67(=O)(=O)[O]814[Mo]149([O]2[Mo]2%10(O[Mo]%11(O[Mo]%12(=O)([O]12%11[Mo]8([O]3%10)([O]6%12)(=O)O5)([O]74)=O)(=O)(=O)O9)(=O)=O)=O)=O)=O.[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[OH3+].[OH3+].O.O.O.C1(=O)C[N]23CCC[N]45CC(=O)O[Co]35(O1)(OC(=O)C2)OC(=O)C4.[OH3+].[OH3+].O.O.O
• Title of publication: Tetrahydronium hexaaquacobalt(II) bis{[propane-1,3-diyldiamine-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetraacetato]cobaltate(III)} octamolybdate hexahydrate
• Authors of publication: De-Wu Sun; Qi Zhang; Hong-Ju Zhai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2770 - m2772
• a: 8.3925 ± 0.0004 Å
• b: 10.7997 ± 0.0006 Å
• c: 17.4788 ± 0.001 Å
• α: 89.8891 ± 0.0008°
• β: 85.191 ± 0.0007°
• γ: 78.4996 ± 0.0008°
• Cell volume: 1546.77 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0396
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes