Information card for entry 2014291

Structure parameters

• Chemical name: catena-Poly[[μ-nicotinato-bis[dioxomolybdenum(VI)]-di-μ~3~-oxo] monohydrate
• Formula: C6 H7 Mo2 N O9
• Calculated formula: C6 H7 Mo2 N O9
• SMILES: [Mo]123([O]=C(O[Mo]([O]1[Mo]14([O]=C(O[Mo]([O]34)(=O)(=O)O1)c1ccc[nH+]c1)(=O)=O)(=O)(=O)O2)c1ccc[nH+]c1)(=O)=O.O.O
• Title of publication: <i>catena</i>-Poly[[[μ-pyridinium-3-carboxylato-bis[dioxomolybdenum(VI)]]-di-μ~3~-oxo] monohydrate]
• Authors of publication: Shu-Mei Chen; Can-Zhong Lu; Ya-Qin Yu; Quan-Zheng Zhang; Xiang He
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m437 - m439
• a: 8.5404 ± 0.0006 Å
• b: 7.3459 ± 0.0005 Å
• c: 18.3735 ± 0.0011 Å
• α: 90°
• β: 103.045 ± 0.002°
• γ: 90°
• Cell volume: 1122.95 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes