Information card for entry 7203467

Structure parameters

• Formula: C108 H94 Mn6 N8 O30 P4
• Calculated formula: C108 H94 Mn6 N8 O30 P4
• SMILES: [O]12[Mn]345([n]6ccccc6)[O]=C(c6ccccc6)O[Mn]672([O]2[Mn]81([O]=P(O)(c1ccccc1)O[Mn]19%10%11[O]%12[Mn]%13([n]%14ccccc%14)([O]=C(c%14ccccc%14)O%10)(OC(c%10ccccc%10)=[O]%11)[O]=C(c%10ccccc%10)O[Mn]%12([O]=P2(c2ccccc2)O1)([O]9P(c1ccccc1)(=[O]6)O8)(OP(c1ccccc1)(O)=[O]7)[O]=C(c1ccccc1)O%13)(OC(c1ccccc1)=[O]3)[O]=C(c1ccccc1)O4)OC(c1ccccc1)=[O]5.c1ccccn1.C(#N)C.C(#N)C.c1ccccn1.C(#N)C.C(#N)C
• Title of publication: Minor changes in phosphonate ligands lead to new hexa- and dodeca-nuclear Mn clusters
• Authors of publication: Shanmugam, Maheswaran; Shanmugam, Muralidharan; Chastanet, Guillaume; Sessoli, Roberta; Mallah, Talal; Wernsdorfer, Wolfgang; Winpenny, Richard E. P.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 2576
• a: 13.104 ± 0.005 Å
• b: 25.175 ± 0.009 Å
• c: 16.573 ± 0.006 Å
• α: 90°
• β: 99.814 ± 0.007°
• γ: 90°
• Cell volume: 5387 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No