Information card for entry 7013663

Structure parameters

• Common name: Tetra(N-methylcollidinium) octaoxotetrasquaratotetramolybdate(V) methanol collidine (4/1/2/2)
• Chemical name: Tetra(N-methylcollidinium) octaoxotetrasquaratotetramolybdate(V) methanol collidine (4/1/2/2)
• Formula: C70 H86 Mo4 N6 O26
• Calculated formula: C70 H86 Mo4 N6 O26
• SMILES: [Mo]12345([Mo]6789(=O)[O]1[Mo]1%10([Mo](=O)([O]26)([O]31)([O]7%10)(OC1=C(O5)C(=O)C1=O)OC1=C(O9)C(=O)C1=O)(=O)(OC1=C(O4)C(=O)C1=O)OC1=C(O8)C(=O)C1=O)=O.OC.OC.n1c(cc(cc1C)C)C.[n+]1(c(cc(cc1C)C)C)C.[n+]1(c(cc(cc1C)C)C)C.[n+]1(c(cc(cc1C)C)C)C.[n+]1(c(cc(cc1C)C)C)C.n1c(cc(cc1C)C)C
• Title of publication: Novel molybdenum(V) squarato complexes based on the dinuclear metal‒metal bonded unit: syntheses and structural characterization of dinuclear [Mo2O4(C4O4)(R-Py)4] and tetranuclear [Mo4O8(C4O4)4]4−
• Authors of publication: Barbara Modec; Jurij V. Brenčič; Eric M. Burkholder; Jon Zubieta
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 24
• Pages of publication: 4618 - 4625
• a: 14.2914 ± 0.0006 Å
• b: 17.182 ± 0.0008 Å
• c: 30.5418 ± 0.0014 Å
• α: 90°
• β: 100.082 ± 0.001°
• γ: 90°
• Cell volume: 7383.9 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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 all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No