Information card for entry 7102995

Structure parameters

• Formula: C134 H140 Mn8 Na2 O12.5 Se17
• Calculated formula: C133.7 H131.4 Mn8 Na2 O12.5 Se17
• SMILES: c1(ccccc1)[Se]1[Mn]2([Se]c3ccccc3)[Se](c3ccccc3)[Mn]34[Se](c5ccccc5)[Mn]5([Se]c6ccccc6)[Se](c6ccccc6)[Mn]61[Se](c1ccccc1)[Mn]1([Se]c7ccccc7)[Se](c7ccccc7)[Mn]7([Se]2c2ccccc2)[Se](c2ccccc2)[Mn]([Se]c2ccccc2)([Se](c2ccccc2)[Mn]([Se]5c2ccccc2)([Se]1c1ccccc1)[Se]467)[Se]3c1ccccc1.C1CCCO1.c1cccc2c1[O]1CC[O]3CC[O]4CC[O]5CC[O]2[Na]1345[O]1CCCC1.c1cccc2[O]3CC[O]4CC[O]5CC[O]6CC[O](c12)[Na]3456[O]1CCCC1
• Title of publication: Synthesis, structure and physical properties of the manganese(ii) selenide/selenolate cluster complexes [Mn(32)Se(14)(SePh)(36)(PnPr(3))(4)] and [Na(benzene-15-crown-5)(C(4)H(8)O)(2)](2)[Mn(8)Se(SePh)(16)].
• Authors of publication: Eichhöfer, Andreas; Wood, Paul T; Viswanath, Raghavan N; Mole, Richard A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 13
• Pages of publication: 1596 - 1598
• a: 29.265 ± 0.006 Å
• b: 21.122 ± 0.004 Å
• c: 26.029 ± 0.005 Å
• α: 90°
• β: 102.54 ± 0.03°
• γ: 90°
• Cell volume: 15705 ± 5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No