Information card for entry 1512735

Structure parameters

• Formula: C10 H22 Mn N4 O16 P4
• Calculated formula: C10 H22 Mn N4 O16 P4
• SMILES: [Mn]12(OP(=O)(O)C(P(=O)(O1)O)(O)Cn1c[nH+]cc1)([OH2])(OP(=O)(O)C(P(=O)(O2)O)(O)Cn1c[nH+]cc1)[OH2]
• Title of publication: Crystal structure and magnetic properties of two new zoledronate complexes: A Mn dimer [Mn(II)(H3Zol)2(H2O)2] and a Fe15 molecular cluster [Fe(III)15(HZol)10(H2Zol)2 (H2O)12(Cl4:(H2O)2)Cl7(H2O)65] (where H4Zol: C5H10N2O7P2 is zoledronic acid)
• Authors of publication: Eleonora Freire; Mariano Quintero; Daniel Vega; Ricardo Baggio
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 393
• Pages of publication: 229 - 236
• a: 7.481 ± 0.0015 Å
• b: 8.603 ± 0.0017 Å
• c: 9.73 ± 0.0019 Å
• α: 105.32 ± 0.03°
• β: 110.9 ± 0.03°
• γ: 97.48 ± 0.03°
• Cell volume: 546.4 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No