Information card for entry 7020341

Structure parameters

• Common name: [Cr7Ni(Etglu)F3Piv15]2(tmbp)
• Formula: C185 H320 Cl9 Cr14 F6 N5 Ni2 O70
• Calculated formula: C185 H320 Cl9 Cr14 F6 N5 Ni2 O70
• SMILES: ClC(Cl)Cl.[Cr]12345[F][Ni]67([F][Cr]89([F][Cr]%10%11([O]=C(O[Cr]%12%13%14([O]=C(O[Cr]%15%16%17([O]=C(O[Cr]%18%19%20([O]=C(O[Cr]%21([O]=C(O2)C(C)(C)C)(OC(=[O]3)C(C)(C)C)([O]=C(O%18)C(C)(C)C)[O]5[C@@H](C[NH]1CC)[C@@H]([O]%19%21)[C@H]([O]%16%20)[C@H]([O]%13%17)C[O]%11%14)C(C)(C)C)[O]=C(O%15)C(C)(C)C)C(C)(C)C)[O]=C(O%12)C(C)(C)C)C(C)(C)C)[O]=C(O%10)C(C)(C)C)C(C)(C)C)([O]=C(O8)C(C)(C)C)OC(=[O]9)C(C)(C)C)([O]=C(O6)C(C)(C)C)OC(=[O]7)C(C)(C)C)([O]=C(O4)C(C)(C)C)[n]1cc(c(c(c1)C)c1c(c[n]([Ni]2345[F][Cr]678([NH](C[C@@H]9[O]8[Cr]8%10([O]=C(O6)C(C)(C)C)(OC(=[O]7)C(C)(C)C)[O]=C(O[Cr]67%11([O]=C(O8)C(C)(C)C)OC(=[O][Cr]8%12%13(OC(=[O]6)C(C)(C)C)[O]=C(O[Cr]6%14%15([O]=C(O8)C(C)(C)C)OC(=[O][Cr]8%16([F][Cr]([F]2)([O]=C(O8)C(C)(C)C)(OC(=[O]%16)C(C)(C)C)([O]=C(O3)C(C)(C)C)OC(=[O]4)C(C)(C)C)([O]=C(O6)C(C)(C)C)[O]%15C[C@@H]([O]%13%14)[C@@H]([O]%11%12)[C@@H]9[O]%107)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)CC)[O]=C(O5)C(C)(C)C)cc1C)C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.CC#N
• Title of publication: Controlling magnetic communication through aromatic bridges by variation in torsion angle.
• Authors of publication: Faust, Thomas B.; Tuna, Floriana; Timco, Grigore A.; Affronte, Marco; Bellini, Valerio; Wernsdorfer, Wolfgang; Winpenny, Richard E. P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 44
• Pages of publication: 13626 - 13631
• a: 53.505 ± 0.004 Å
• b: 17.0141 ± 0.0005 Å
• c: 35.9017 ± 0.0019 Å
• α: 90°
• β: 125.176 ± 0.009°
• γ: 90°
• Cell volume: 26714 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1208
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No