Information card for entry 7001034

Structure parameters

• Formula: C153 H129.5 Cl24 Co15 N37.5 Na O39.5 P3
• Calculated formula: C139 H106.5 Cl24 Co15 N30.5 Na O39.5 P3
• SMILES: c1(cccc2[n]1[Co]134([n]5c(cccc5Cl)[O]5[Co]67([O]4c4[n]1c(ccc4)Cl)([O]1P4(=[O]8[Co]9([O]%10c%11[n](c(ccc%11)Cl)[Co]51%10([O]23)[O]9c1nc(ccc1)Cl)([O](c1nc(ccc1)Cl)[Co]128[O]3c5cccc([n]5[Co]583([O]3c9cccc([n]9[Co]9([n]%10c(cccc%10Cl)[O]59)([n]5c(cccc5Cl)O[Co]59%103[n]3c(cccc3Cl)[O]5[Co]3([O]9c5cccc(n5)Cl)(Oc5cccc(n5)Cl)[O](c5cccc(n5)Cl)[Co]59%11[O]%12c%13cccc([n]%13[Co]%13%14%12([O]%12[Co]%15%16([O]([Co]%17%18%19([O]([Co]%20([O]%18c%18cccc(Cl)n%18)(Oc%18nc(ccc%18)Cl)[O]%18=P([O]9[Na]9([O]4[Co]%18([OH2]9)([O]%20c4cccc(Cl)n4)[O]6c4cccc(Cl)[n]74)([O]1=P([O]8%10)([O]35)CC)([OH2]2)[OH2]%11)([O]%14%19)CC)c1[n]%17c(Cl)ccc1)[O]%13c1cccc(Cl)[n]%161)c1cccc(Cl)[n]%151)([N]#CC)[n]1c(Cl)cccc%121)[OH2])Cl)[N]#CC)Cl)[OH2])Cl)Oc1nc(ccc1)Cl)CC)[OH2])[N]#CC)Cl.C(#N)C.C(#N)C.C(#N)C.N#CC.O
• Title of publication: Synthesis and structural and magnetic characterisation of cobalt(ii)‒sodium phosphonate cage compounds
• Authors of publication: Langley, Stuart; Helliwell, Madeleine; Sessoli, Roberta; Teat, Simon J.; Winpenny, Richard E. P.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 3102 - 3110
• a: 49.035 ± 0.003 Å
• b: 25.398 ± 0.002 Å
• c: 40.235 ± 0.003 Å
• α: 90°
• β: 117.574 ± 0.005°
• γ: 90°
• Cell volume: 44417 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No