Information card for entry 7007129

Structure parameters

• Formula: C48 H40 Mn N2 P4 Se4
• Calculated formula: C48 H40 Mn N2 P4 Se4
• SMILES: [Mn]12([Se]=P(N=P([Se]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[Se]=P(N=P([Se]2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Structural, spectroscopic and magnetic properties of M[R2P(E)NP(E)R'2]2 complexes, M = Co, Mn, E = S, Se and R, R' = Ph or iPr. Covalency of M-S bonds from experimental data and theoretical calculations.
• Authors of publication: Maganas, Dimitrios; Staniland, Sarah S.; Grigoropoulos, Alexios; White, Fraser; Parsons, Simon; Robertson, Neil; Kyritsis, Panayotis; Pneumatikakis, Georgios
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 19
• Pages of publication: 2301 - 2315
• a: 13.712 ± 0.0004 Å
• b: 13.8534 ± 0.0004 Å
• c: 14.1994 ± 0.0004 Å
• α: 65.773 ± 0.002°
• β: 82.48 ± 0.002°
• γ: 70.427 ± 0.002°
• Cell volume: 2317.53 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No