Information card for entry 4117282

Structure parameters

• Formula: C125 H194 Co4 N4 O50 P6 Y6
• Calculated formula: C125 H194 Co4 N4 O50 P6 Y6
• SMILES: [Y]123456[O]7[Y]89%10%11%12([O]=P%13([O]%14[Y]%15%16%17%18%19([O]=P%20([O]%10[Y]%10%21%22%23([O]9P([O]28)(=[O]2[Co]([O]=C(O5)C(C)(C)C)(OC(=[O]6)C(C)(C)C)[O]=C(O[Co]2([O]=C(O%21)C(C)(C)C)(OC(=[O]%22)C(C)(C)C)[O]%12C(=[O]%11)C(C)(C)C)C(C)(C)C)Cc2ccccc2)[O]%20[Co]([O]%15P(=[O]%10)(O%16)Cc2ccccc2)([O]=C(O%23)C(C)(C)C)OC(=[O]%17)C(C)(C)C)Cc2ccccc2)[O]=C(O[Y]25%14([O]%13[Y]689%10([O]=P7([O]1[Co]([O]8P(=[O]3)(O6)Cc1ccccc1)([O]=C(O4)C(C)(C)C)(OC(=[O]%10)C(C)(C)C)[N]#CC)Cc1ccccc1)([O]=C(O2)C(C)(C)C)[O]5C(=[O]9)C(C)(C)C)([O]%19C(=[O]%18)C(C)(C)C)([O]=C(O)C(C)(C)C)[OH2])C(C)(C)C)Cc1ccccc1)[OH2].N#CC.N#CC.N#CC
• Title of publication: Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic Refrigerants
• Authors of publication: Yan-Zhen Zheng; Marco Evangelisti; Floriana Tuna; Richard E. P. Winpenny
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1057 - 1065
• a: 15.2003 ± 0.0009 Å
• b: 19.9855 ± 0.0012 Å
• c: 27.9447 ± 0.0017 Å
• α: 100.121 ± 0.001°
• β: 102.718 ± 0.001°
• γ: 95.914 ± 0.001°
• Cell volume: 8062.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2273
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.278
• Weighted residual factors for all reflections included in the refinement: 0.3437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No