Information card for entry 7007865

Structure parameters

• Formula: C68 H76 Gd2 Mn3 N4 O24
• Calculated formula: C68 H76 Gd2 Mn3 N4 O24
• SMILES: c1cccc2c3cccc[n]3[Mn]34([n]12)[O]=C(C(C)=C)O[Gd]1256(OC(C(C)=C)=[O]4)([O]=C([O]1[Mn]14([O]7[Gd]89%10(OC(C(C)=C)=[O][Mn]%11([n]%12ccccc%12c%12cccc[n]%11%12)([O]=C(C(C)=C)O8)[O]=C(C(C)=C)O9)([O]=C7C(=C)C)([O]=C(C(=C)C)[O]1%10)[O]=C(C(=C)C)O4)([O]5C(C(=C)C)=[O]2)[O]=C(C(=C)C)O6)C(=C)C)OC(C(C)=C)=[O]3
• Title of publication: Synthesis, structure and magnetic properties of the first Mn(II)-Gd(III) heteronuclear complex.
• Authors of publication: Wu, Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 43
• Pages of publication: 5113 - 5114
• a: 10.862 ± 0.0008 Å
• b: 13.4683 ± 0.0008 Å
• c: 14.3179 ± 0.001 Å
• α: 84.571 ± 0.004°
• β: 73.894 ± 0.004°
• γ: 76.674 ± 0.004°
• Cell volume: 1957.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No