Information card for entry 7706482

Structure parameters

• Formula: C49 H76 Cl3 N3 Ni2 O23 Zn
• Calculated formula: C49 H76 Cl3 N3 Ni2 O23 Zn
• SMILES: [Ni]123(Oc4c(cccc4OC)C=[N]1C(C[OH]2)(CO)CO)([O]1[Ni]24([N](=Cc5c(O2)c(ccc5)OC)C(C[OH]4)(CO)CO)([O](c2c1c(C=[O]3)ccc2)C)[OH]C)[OH]C.[Zn]1(Cl)(Cl)(Oc2c(cccc2[O]1C)/C=[NH+]/C(CO)(CO)CO)[OH]C.[Cl-].OC.OC
• Title of publication: Ferro- <i>vs.</i> antiferromagnetic exchange between two Ni(II) ions in a series of Schiff base heterometallic complexes: what makes the difference?
• Authors of publication: Vassilyeva, Olga Yu; Buvaylo, Elena A.; Kokozay, Vladimir N.; Skelton, Brian W.; Sobolev, Alexandre N.; Bieńko, Alina; Ozarowski, Andrew
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 2841 - 2853
• a: 17.7587 ± 0.0003 Å
• b: 14.0514 ± 0.0002 Å
• c: 24.0434 ± 0.0004 Å
• α: 90°
• β: 98.607 ± 0.002°
• γ: 90°
• Cell volume: 5932.09 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No