Information card for entry 7001033

Structure parameters

• Formula: C144.5 H111.25 Cl19 Co13 N26.75 Na6 O42 P5
• Calculated formula: C144.375 H111.25 Cl19 Co13 N26.75 Na6 O42 P5
• SMILES: [Co]12345[O]([Co]678[O]9([Na]%10%11%12%13[O]3=P3([O]%14[Co]%15([O]1c1[n]5c(Cl)ccc1)([O]([Na]15%14[O]%14%16[Co]%17%18([O]([Na]%19%20%21([O]%22%17[Co]%17%23%14([O]%14[Co]%24%25%26([O]%17c%17[n]5c(Cl)ccc%17)Oc5[n]([Co]%17%27%28[O]%29=P%30([O]%25[Co]%25%31([O]%103)([O]%12=N%14=[O]%18%19[Na]39([O]9%20[Co]%10%12%14([O]%18[Co]%19%20%32([O]%10([Na]%10([O]%20=P%20([O]([Co]%33([O]%17c%17[n]%28c(Cl)ccc%17)(Oc%17[n]%33c(Cl)ccc%17)[O]%10P([O]%26%27)(=[O]%23)Cc%10ccccc%10)[Na]%10%29([O]%30[Co]%17%23([O]%25c%25[n]%23c(Cl)ccc%25)[O]%23[Co]%25([O]%19c%19[n]%25c(Cl)ccc%19)([O]%20%10)([O]%32P([O]3%12)(=[O]%17)Cc3ccccc3)[n]3c%23cccc3Cl)[N]#CC)Cc3ccccc3)([OH2])[OH2]%21)c3[n]%14c(Cl)ccc3)[n]3c%18cccc3Cl)[n]3c9cccc3Cl)[OH2]%13)[O]1%24c1[n]%31c(Cl)ccc1)Cc1ccccc1)c(Cl)ccc5)[n]1c(Cl)cccc%221)[OH]C)c1[n]7c(Cl)ccc1)([O]6%11)[n]1c%16cccc1Cl)c1[n]%15c(Cl)ccc1)[n]1c(Cl)cccc1O2)Cc1ccccc1)c1[n]8c(Cl)ccc1)c1[n]4c(Cl)ccc1.N#CC.N#CC.N#CC.N#CC.N#CC.CC#N
• 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: 16.3367 ± 0.0013 Å
• b: 17.1484 ± 0.0013 Å
• c: 38.448 ± 0.003 Å
• α: 88.558 ± 0.002°
• β: 81.439 ± 0.002°
• γ: 65.529 ± 0.002°
• Cell volume: 9686.4 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.109
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1922
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No