Information card for entry 7007126

Structure parameters

• Formula: C36 H48 Co N2 P4 S4
• Calculated formula: C36 H48 Co N2 P4 S4
• SMILES: P1(=[S][Co]2([S]=P(N=P(S2)(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)SP(=N1)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C
• 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: 12.657 ± 0.0003 Å
• b: 15.6482 ± 0.0004 Å
• c: 21.4667 ± 0.0006 Å
• α: 90°
• β: 103.356 ± 0.002°
• γ: 90°
• Cell volume: 4136.69 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No