Information card for entry 2018325

Structure parameters

• Chemical name: bis(3,3',5,5'-tetramethyl-4,4'-bi-1<i>H</i>-pyrazole-2,2'-diium) α-dodecamolybdo(VI)silicate tetrahydrate
• Formula: C20 H40 Mo12 N8 O44 Si
• Calculated formula: C20 H40 Mo12 N8 O44 Si
• SMILES: Cc1c(c2c(C)[nH][nH+]c2C)c(C)[nH+][nH]1.[nH]1[nH+]c(c(c1C)c1c([nH][nH+]c1C)C)C.O=[Mo]1234O[Mo]567(O[Mo]89%10(=O)O[Mo]%11%12(O[Mo]%13%14%15(=O)O[Mo]%16%17%18(=O)O[Mo]%19%20(=O)(O1)O[Mo]1(=O)(O2)(O8)O[Mo](=O)(O%16)(O%13)(O9)[O]%15%18[Si]([O]6%10%12)([O]4%201)[O]12[Mo]4(O5)(O3)(O[Mo]1(=O)(O%19)(O%17)O[Mo]2(=O)(O%14)(O%11)O4)=O)(=O)O7)=O.O.O.O.O
• Title of publication: New organic‒inorganic frameworks incorporating iso- and heteropolymolybdate units and a 3,3',5,5'-tetramethyl-4,4'-bi-1<i>H</i>-pyrazole-2,2'-diium multiple hydrogen-bond donor
• Authors of publication: Lukashuk, Liliana V.; Lysenko, Andrey B.; Krautscheid, Harald; Domasevitch, Konstantin V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m378 - m383
• a: 22.5418 ± 0.0014 Å
• b: 20.4965 ± 0.001 Å
• c: 12.5203 ± 0.0008 Å
• α: 90°
• β: 110.27 ± 0.008°
• γ: 90°
• Cell volume: 5426.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes