Information card for entry 7059159

Structure parameters

• Formula: C92 H118 Co2 Gd4 N10 Na2 O36 P6
• Calculated formula: C92 H118 Co2 Gd4 N10 Na2 O36 P6
• SMILES: c1cccc2c3cccc[n]3[Co]34([n]12)([OH]C)Oc1c(C=[N]4C(P24=[O][Gd]5678([OH]C)Oc9c(C=[N]8C(C)(C)P8(O[Gd]%10%11%12%13%14[O](C)[Na]%15([OH]C)([OH]C)([OH]C)[O]%16[Co]%17%18([n]%19ccccc%19c%19[n]%17cccc%19)([OH]C)Oc%17ccccc%17C=[N]%18C(P%16(=[O][Gd]%16%17%18([OH]C)(Oc%19c(C=[N]%18C(P(=O)(O[Gd]%18%20%21([O](C)[Na]([OH]C)([OH]C)([OH]C)([O]32)[O]4%18)(Oc2c(C=[N]%21C(P(=O)(O%16)[O]6%20)(C)C)cccc2)[O]78)[O]%13%17)(C)C)cccc%19)[O]%12P(O5)(C(C)(C)[N]%14=Cc2c(cccc2)O%10)=O)[O]%11%15)(C)C)=O)cccc9)(C)C)cccc1
• 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: 23.3546 ± 0.0016 Å
• b: 24.5506 ± 0.0017 Å
• c: 24.1341 ± 0.0016 Å
• α: 90°
• β: 105.843 ± 0.0014°
• γ: 90°
• Cell volume: 13312.1 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0954
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No