Information card for entry 7029923

Structure parameters

• Formula: C114 H86 Cl12 Co10 N12 O30 P2
• Calculated formula: C114 H78 Cl12 Co10 N12 O30 P2
• SMILES: c12cccc([n]1[Co]13([n]4c(cccc4[O]4[Co]567([O]8c9cccc([n]9[Co]9%108([O]21)[O](c1nc(ccc1)Cl)[Co]12([O]%10=P([O]37)(C)[O]3[Co]78%10([O]%11c%12cccc([n]%12[Co]%12%13%14%11[O]%11c%15cccc([n]%15[Co]%11([n]%11c(cccc%11[O]7[Co]73([n]3c([O]27)cccc3Cl)(Oc2[n]1c(ccc2)Cl)[O]=C(O8)c1ccccc1c1ccccc1)Cl)([O]%10=P1(C)[O]6[Co]234([n]4c([O]3[Co]([n]3c(O2)cccc3Cl)([O]=C(O%13)c2ccccc2c2ccccc2)([O]%12c2nc(ccc2)Cl)[O]%141)cccc4Cl)[O]=C(O5)c1ccccc1c1ccccc1)[OH2])Cl)Cl)[OH2])[O]=C(O9)c1ccccc1c1ccccc1)Cl)[OH2])Cl)[OH2])Cl
• Title of publication: Synthesis and characterisation of cobalt(II) phosphonate cage complexes utilizing carboxylates and pyridonates as co-ligands.
• Authors of publication: Langley, Stuart K.; Helliwell, Madeleine; Teat, Simon J.; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12807 - 12817
• a: 14.345 ± 0.002 Å
• b: 14.833 ± 0.002 Å
• c: 15.489 ± 0.003 Å
• α: 73.574 ± 0.002°
• β: 89.632 ± 0.002°
• γ: 72.328 ± 0.002°
• Cell volume: 3000.7 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No