Information card for entry 7015919

Structure parameters

• Common name: (Mn(bpa)2(NCO)2(H2O))(pba)0.5(H2O)0.25
• Formula: C128 H130 Mn4 N28 O13
• Calculated formula: C128 H130 Mn4 N28 O13
• Title of publication: Bridging, terminal, free, anti and gauche BPA ligands in a 1D hybrid organic-inorganic Mn(II)-cyanate system.
• Authors of publication: De la Pinta, Noelia; Fidalgo, Luz; Madariaga, Gotzon; Mautner, Franz A.; Lezama, Luis; Cortés, Roberto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 22
• Pages of publication: 6033 - 6037
• a: 13.954 ± 0.003 Å
• b: 10.562 ± 0.002 Å
• c: 22.38 ± 0.005 Å
• α: 90°
• β: 107.29 ± 0.03°
• γ: 90°
• Cell volume: 3149.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No