Information card for entry 7034717

Structure parameters

• Formula: C86 H148 Co Gd4 O34 P6 S6
• Calculated formula: C86 H146 Co Gd4 O34 P6 S6
• SMILES: c1(c(cccc1C(C)C)C(C)C)[O]=P12O[Co]3([O]=P4([O]5[Gd]67(O1)(O4)([O]=P1(O[Gd]4895([O]([Gd]5(O2)([O]=P(O8)(O[Gd](O1)([O]=P(O5)(O6)Oc1c(cccc1C(C)C)C(C)C)([OH]C)([O]=S(C)C)[OH]C)Oc1c(cccc1C(C)C)C(C)C)([O]79)([O]=S(C)C)[O]=S(C)C)P(=[O]4)(O3)Oc1c(cccc1C(C)C)C(C)C)[O]=S(C)C)Oc1c(cccc1C(C)C)C(C)C)[O]=S(C)C)Oc1c(cccc1C(C)C)C(C)C)[O]=S(C)C.O
• Title of publication: Discrete {Gd(III)4M} (M = Gd(III) or Co(II)) pentanuclear complexes: a new class of metal-organophosphate molecular coolers.
• Authors of publication: Gupta, Sandeep K.; Dar, Aijaz A.; Rajeshkumar, Thayalan; Kuppuswamy, Subramaniam; Langley, Stuart K.; Murray, Keith S.; Rajaraman, Gopalan; Murugavel, Ramaswamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 13
• Pages of publication: 5961 - 5965
• a: 15.558 ± 0.004 Å
• b: 51.036 ± 0.013 Å
• c: 16.038 ± 0.005 Å
• α: 90°
• β: 111.128 ± 0.004°
• γ: 90°
• Cell volume: 11878 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1655
• Residual factor for significantly intense reflections: 0.1448
• Weighted residual factors for significantly intense reflections: 0.2593
• Weighted residual factors for all reflections included in the refinement: 0.2713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No