Information card for entry 7020342

Structure parameters

• Common name: [Cr7Ni(Etglu)F3Piv15]2(3,8-phen)
• Formula: C178 H306 Cr14 F6 N4 Ni2 O70
• Calculated formula: C178 H306 Cr14 F6 N4 Ni2 O70
• SMILES: C1(C(C)(C)C)=[O][Ni]234([F][Cr]567([NH](C[C@H]8[C@@H]9[C@H]%10[C@H]%11C[O]%12[Cr]%13%14%15([F][Cr]([F]2)(O1)(OC(C(C)(C)C)=[O]3)([O]=C(C(C)(C)C)O%13)OC(C(C)(C)C)=[O]%14)[O]=C(C(C)(C)C)O[Cr]12%12([O]=C(C(C)(C)C)O%15)OC(C(C)(C)C)=[O][Cr]3%12([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O][Cr]1%13([O]=C(C(C)(C)C)O3)([O]=C(C(C)(C)C)O[Cr]([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]5)([O]=C(C(C)(C)C)O6)([O]78)[O]9%13)[O]%10%12)[O]%112)CC)[O]=C(C(C)(C)C)O4)[n]1cc2c(cc1)c1c(c[n](cc1)[Ni]1345[F][Cr]678([NH](C[C@H]9[C@@H]%10[C@H]%11[C@H]%12C[O]%13[Cr]%14%15%16([F][Cr]([F]1)([O]=C(C(C)(C)C)O3)(OC(C(C)(C)C)=[O]4)([O]=C(C(C)(C)C)O%14)OC(C(C)(C)C)=[O]%15)[O]=C(C(C)(C)C)O[Cr]13%13([O]=C(C(C)(C)C)O%16)OC(C(C)(C)C)=[O][Cr]4%13([O]=C(C(C)(C)C)O1)([O]=C(C(C)(C)C)O[Cr]1%14([O]=C(C(C)(C)C)O4)([O]=C(C(C)(C)C)O[Cr]([O]=C(C(C)(C)C)O1)(OC(C(C)(C)C)=[O]6)([O]=C(C(C)(C)C)O7)([O]89)[O]%10%14)[O]%11%13)[O]%123)CC)[O]=C(C(C)(C)C)O5)cc2
• 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: 18.75 ± 0.009 Å
• b: 29.698 ± 0.013 Å
• c: 24.19 ± 0.011 Å
• α: 90°
• β: 112.297 ± 0.005°
• γ: 90°
• Cell volume: 12463 ± 10 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1464
• Residual factor for significantly intense reflections: 0.1059
• Weighted residual factors for significantly intense reflections: 0.2633
• Weighted residual factors for all reflections included in the refinement: 0.3202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No