Information card for entry 2016930

Structure parameters

• Chemical name: <i>catena</i>-poly[[[diaquadiethanolmanganese(II)]-μ-1,4- bis(diphenylphosphinoyl)butane-κ^2^O:O'] dinitrate 1,4-bis(diphenylphosphinoyl)butane solvate]
• Formula: C60 H72 Mn N2 O14 P4
• Calculated formula: C60 H72 Mn N2 O14 P4
• SMILES: [Mn]([O]=P(c1ccccc1)(c1ccccc1)CCCCP(=O)(c1ccccc1)c1ccccc1)([OH]CC)([OH]CC)([OH2])([OH2])[O]=P(c1ccccc1)(c1ccccc1)CCCCP(c1ccccc1)(c1ccccc1)=[O][Mn]([OH]CC)([OH]CC)([OH2])[OH2].P(=O)(c1ccccc1)(c1ccccc1)CCCCP(=O)(c1ccccc1)c1ccccc1.O=N(=O)[O-].O=N(=O)[O-].P(=O)(c1ccccc1)(c1ccccc1)CCCCP(=O)(c1ccccc1)c1ccccc1.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Manganese(II) and cobalt(II) complexes of 1,4-bis(diphenylphosphinoyl)butane
• Authors of publication: Lees, Anthony M. J.; Platt, Andrew W. G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: m10 - m13
• a: 13.4134 ± 0.0003 Å
• b: 10.327 ± 0.0003 Å
• c: 22.1028 ± 0.0006 Å
• α: 90°
• β: 101.9 ± 0.001°
• γ: 90°
• Cell volume: 2995.89 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes