Information card for entry 7015587

Structure parameters

• Formula: C89 H87.5 Gd Mn6 N12.5 Na2 O30.5
• Calculated formula: C89 H82 Gd Mn6 N12.5 Na2 O30.5
• SMILES: [Gd]123456([O]7[Mn]89%10%11[O]%12[Na]%13%14%15([O](c%16c%12c(ccc%16)C=[N]9CC7)C)[O]7[Mn]9%12([O]1CC[N]9=Cc1c7c([O]%13C)ccc1)([O]28[Mn]12([O]%14c7c([O]%15C)cccc7C=[N]2CC[O]51)([O]=C(O%11)c1ccccc1)OC(=[O]%12)c1ccccc1)[N]%10=N#N)[O]1[Mn]2578[O]9c%10c([O](C)[Na]%11%12%139[O]9[Mn]%14%15([O]=C(O2)c2ccccc2)([O]3CC[N]%14=Cc2c9c([O]%11C)ccc2)[O]68[Mn]23([O]=C(O5)c5ccccc5)([O]%12c5c([O]%13C)cccc5C=[N]3CC[O]42)[N]%15=N#N)cccc%10C=[N]7CC1.O.O.O.N#CC
• Title of publication: Synthesis, structure and magnetic properties of a novel family of heterometallic nonanuclear Na(I)2Mn(III)6Ln(III) (Ln = Eu, Gd, Tb, Dy) complexes.
• Authors of publication: Yang, Pei-Pei; Wang, Xiao-Ling; Li, Li-Cun; Liao, Dai-Zheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 16
• Pages of publication: 4155 - 4161
• a: 14.3781 ± 0.0017 Å
• b: 14.4587 ± 0.0016 Å
• c: 16.071 ± 0.002 Å
• α: 115.317 ± 0.01°
• β: 102.619 ± 0.016°
• γ: 105.415 ± 0.013°
• Cell volume: 2691.7 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No