Information card for entry 7109132

Structure parameters

• Formula: C104 H192 Co6 Gd4 N10 Na2 O44 P6
• Calculated formula: C104 H192 Co6 Gd4 N10 Na2 O44 P6
• SMILES: C12(CCCCC1)[NH2][Co]1([O]3P42=[O][Gd]2567([O]=P89C%10(CCCCC%10)[NH2][Co]%10%11%12%13[O]%14P%15%16C%17(CCCCC%17)[NH2][Co]%14([NH2]C%14(P%17%18[O]%19[Co]%20%21OP%22(C%23(CCCCC%23)[NH2][Co]%24%253([O]%22[Gd]3%19(O4)([O]%13%18)([O]=C(C(C)(C)C)O3)(OC(C(C)(C)C)=[O]%21)[O]%11%25)[O]3P([O]%13[Co](O9)([O]=C(C(C)(C)C)O[Gd]43%13(O%16)([O]8%10)(OC(C(C)(C)C)=[O]4)[O]%12%24)OC(C(C)(C)C)=[O]5)(=[O]2)C2([NH2]1)CCCCC2)=[O][Gd]12([O]=%15)([O]=%17)([O]=C(C(C)(C)C)O2)(OC(C(C)(C)C)=[O]%20)[O]=C(C(C)(C)C)O1)CCCCC%14)OC(=O)C(C)(C)C)([O]=C(C(C)(C)C)O7)[O]=C(C(C)(C)C)O6)OC(=O)C(C)(C)C.CC#N.C(#N)C.CC#N.C(C)#N.[Na+].[Na+]
• Title of publication: Molecular amino-phosphonate cobalt-lanthanide clusters
• Authors of publication: Eufemio Moreno Pineda; Floriana Tuna; Robin G. Pritchard; Andrew C. Regan; Richard E. P. Winpenny; Eric J. L. McInnes
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3522
• a: 15.8683 ± 0.0005 Å
• b: 27.0973 ± 0.0008 Å
• c: 19.4683 ± 0.0006 Å
• α: 90°
• β: 112.274 ± 0.003°
• γ: 90°
• Cell volume: 7746.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No