Information card for entry 7017904

Structure parameters

• Common name: (Ni(C4N3H13)2)3(V15Sb6O42(H2O))(H2O)8
• Formula: C24 H96 N18 Ni3 O51 Sb6 V15
• Calculated formula: C24 H78 N18 Ni3 O46 Sb6 V15
• SMILES: C1C[NH]2CC[NH2][Ni]342([NH2]1)[NH2]CC[NH]3CC[NH2]4.[O]12[V]34(=O)[O]5[V]67(=O)[O]8[Sb]9O[Sb]%10[O]%11[V]1([O]39)(=O)[O]1[V]32(=O)[O]2[V]9%12(=O)[O]%13[V]%14%15(=O)[O]%16[V]%17%18(=O)[O]%14[V]%14(=O)([O]6[V]65(=O)[O]4[Sb]4O[Sb]([O]6%14)[O]%15[V]2%13([O]34)=O)[O]%17[V]23(=O)[O]7[V]78(=O)[O]%10[V]4(=O)([O]27)[O]2[V]%111(=O)[O]9[V]12(=O)[O]%12[Sb]%16O[Sb]([O]3%18)[O]41.O.O.C1C[NH]2CC[NH2][Ni]342([NH2]1)[NH2]CC[NH]3CC[NH2]4.C1C[NH]2CC[NH2][Ni]342([NH2]1)[NH2]CC[NH]3CC[NH2]4.O.O
• Title of publication: Antimonato polyoxovanadates with structure directing transition metal complexes: pseudopolymorphic {Ni(dien)2}3[V15Sb6O42(H2O)]·nH2O compounds and {Ni(dien)2}4[V16Sb4O42(H2O)].
• Authors of publication: Antonova, Elena; Näther, Christian; Bensch, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 4
• Pages of publication: 1338 - 1344
• a: 23.0517 ± 0.0004 Å
• b: 23.0517 ± 0.0004 Å
• c: 28.6216 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13171.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No