Information card for entry 7059161

Structure parameters

• Formula: C110 H112 Co2 Gd4 N10 Na2 O35 P6
• Calculated formula: C110 H112 Co2 Gd4 N10 Na2 O35 P6
• SMILES: [Co]123([OH]C)([n]4ccccc4c4[n]1cccc4)[O]=P1(O[Gd]4567([OH]C)[O]8[Gd]9%10%11%12([OH]C)[O]6P(=O)(O[Gd]6%13%14%15([OH]C)[O]([Gd]%16%17([OH]C)(OP8(=O)C([N]4=Cc4c8ccccc8ccc4O5)(C)C)([O]%14P(=O)(O7)C([N]%17=Cc4c5ccccc5ccc4O%16)(C)C)[O]=P4(O%15)[O]5[Co]78([O]([Na]5([OH2])[OH2])C)([n]5ccccc5c5[n]7cccc5)Oc5c(C=[N]8C4(C)C)c4ccccc4cc5)P(=O)(O%11)C([N]%13=Cc4c5ccccc5ccc4O6)(C)C)C([N]%10=Cc4c5ccccc5ccc4[O]9[Na]([OH2])([OH2])[O]1%12)(C)C)C([N]3=Cc1c3ccccc3ccc1O2)(C)C.O
• Title of publication: Heterometallic 3d‒4f {Co2Gd4} phosphonates: new members of the potential magnetic cooler family
• Authors of publication: Doroshenko, Iaroslav; Buchholz, Axel; Domincova Bergerova, Eva; Plass, Winfried; Pinkas, Jiri
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 2
• Pages of publication: 513 - 521
• a: 15.3491 ± 0.001 Å
• b: 16.5332 ± 0.0011 Å
• c: 31.308 ± 0.002 Å
• α: 75.688 ± 0.002°
• β: 89.7027 ± 0.0015°
• γ: 72.824 ± 0.002°
• Cell volume: 7335.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No