Information card for entry 4305025

Structure parameters

• Formula: C58 H74 Cl7 Gd N12 Ni2 O20 P2 S2
• Calculated formula: C58 H74 Cl7 Gd N12 Ni2 O20 P2 S2
• SMILES: CN1[N]2=Cc3c(c(ccc3)OC)[O]3[Gd]456([O]7c8c(C=[N]9N(P1(N([N]1=Cc%10c([O]4[Ni]23791)c(OC)ccc%10)C)=S)C)cccc8OC)[O]1c2c(C=[N]3N(C)P4(N([N]7=Cc8c([O]6[Ni]6137[N](N4C)=Cc1c([O]56)c(OC)ccc1)c(OC)ccc8)C)=S)cccc2OC.[O-]Cl(=O)(=O)=O.OC.C(Cl)(Cl)Cl.O.OC.C(Cl)(Cl)Cl.O
• Title of publication: Trinuclear Heterobimetallic Ni2Ln complexes [L2Ni2Ln][ClO4] (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er; LH3= (S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3): From Simple Paramagnetic Complexes to Single-Molecule Magnet Behavior
• Authors of publication: Vadapalli Chandrasekhar; Balasubramanian Murugesa Pandian; Ramamoorthy Boomishankar; Alexander Steiner; Jagadese J. Vittal; Ahmad Houri; Rodolphe Clérac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 4918 - 4929
• a: 20.818 ± 0.005 Å
• b: 11.71 ± 0.005 Å
• c: 17.861 ± 0.005 Å
• α: 90 ± 0.005°
• β: 120.9 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3736 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No