Information card for entry 7213647

Structure parameters

• Formula: C56 H85 Gd Mn3 N6 Na O23
• Calculated formula: C56 H85 Gd Mn3 N6 Na O23
• SMILES: C[O]1c2cccc3c2[O]2[Na]45671[O](C)c1cccc8c1[O]4[Mn]149%10[N](=C8)[C@](C)(C[O]4[Gd]48%11%12([O]=C(C(C)(C)C)O8)([O]8C[C@@](C)(CO)[N](=C3)[Mn]328([N]1=N#N)[O]=C(C(C)(C)C)[O]%11[Mn]12([N](=Cc8cccc(c8[O]61)[O]5C)[C@@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O9)[O]7%10%123)(OC(=O)C(C)(C)C)[OH2])CO.O.C[O]1c2cccc3c2[O]2[Na]45671[O](C)c1cccc8c1[O]4[Mn]149%10[N](=C8)[C@@](C)(C[O]4[Gd]48%11%12([O]=C(C(C)(C)C)O8)([O]8C[C@](C)(CO)[N](=C3)[Mn]328([N]1=N#N)[O]=C(C(C)(C)C)[O]%11[Mn]12([N](=Cc8cccc(c8[O]61)[O]5C)[C@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O9)[O]7%10%123)(OC(=O)C(C)(C)C)[OH2])CO.O
• Title of publication: Syntheses and structures of a family of heterometallic pentanuclear [MnIII3LnNa] (Ln = Dy, Tb, Gd and Nd) complexes: H-bonding reduces the nuclearity from nine to five
• Authors of publication: Chandrasekhar, Vadapalli; Dey, Atanu; Das, Sourav; Kundu, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 1304
• a: 11.405 ± 0.005 Å
• b: 14.776 ± 0.005 Å
• c: 19.775 ± 0.005 Å
• α: 82.63 ± 0.005°
• β: 86.886 ± 0.005°
• γ: 76.901 ± 0.005°
• Cell volume: 3218 ± 2 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: 0.1473
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.242
• Weighted residual factors for all reflections included in the refinement: 0.2829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No