Information card for entry 7006870

Structure parameters

• Common name: (La6(tpen)4(CO3)6(OTF)6)8CH3CN.2H20
• Formula: C132 H140 F18 La6 N32 O38 S6
• Calculated formula: C132 H140 F18 La6 N32 O38 S6
• SMILES: C1c2cccc[n]2[La]234567([N]1(Cc1cccc[n]31)CC[N]2(Cc1[n]4cccc1)Cc1[n]5cccc1)[O]1[La]23458([OH2])([N]#CC)[O]9[La]%10%11%12%13%14%15([N](Cc%16cccc[n]%12%16)(Cc%12[n]%11cccc%12)CC[N]%10(Cc%10cccc[n]%13%10)Cc%10cccc[n]%14%10)([O]=C19)[O]1[La]9%10%11%12([O]2C(=[O]3)O[La]23%13%14%16([N](Cc%17cccc[n]3%17)(Cc3cccc[n]%133)CC[N]2(Cc2[n]%14cccc2)Cc2[n]%16cccc2)([O]9C2=[O][La]39%13%14%16%17([O]4C([O]65)=[O]3)([N](Cc3cccc[n]%133)(Cc3cccc[n]%143)CC[N]9(Cc3cccc[n]%163)Cc3cccc[n]%173)[O]%102)[O]%12C1=[O]%15)([OH2])([N]#CC)[O]8C(=[O]%11)O7.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].C(#N)C.C(#N)C.C(#N)C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].C(#N)C.C(#N)C.C(#N)C
• Title of publication: Fixation of atmospheric CO2 by a dimeric lanthanum hydroxide complex; assembly of an unusual hexameric carbonate.
• Authors of publication: Natrajan, Louise; Pécaut, Jacques; Mazzanti, Marinella
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 8
• Pages of publication: 1002 - 1005
• a: 15.965 ± 0.003 Å
• b: 16.947 ± 0.003 Å
• c: 18.924 ± 0.004 Å
• α: 100.72 ± 0.03°
• β: 105.91 ± 0.03°
• γ: 118.09 ± 0.03°
• Cell volume: 4033 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No