Information card for entry 7032642

Structure parameters

• Formula: C76 H92 Cl4 N4 Ni4 O22
• Calculated formula: C76 H92 Cl4 N4 Ni4 O22
• SMILES: c12[O]3[Ni]45([N](=Cc2cccc1)c1ccc(cc1C(=O)O4)Cl)([O]1c2ccccc2C=[N]2[Ni]431([OH]CC)[O]1C(c3c2ccc(c3)Cl)=[O][Ni]236([O](c7ccccc7C=[N]2c2ccc(cc2C(=O)O3)Cl)[Ni]231([O]6c1ccccc1C=[N]2c1ccc(cc1C([O]43)=[O]5)Cl)[OH]CC)[OH]CC)[OH]CC.C(C)O.C(C)O.OCC.C(C)O.C(C)O.C(C)O
• Title of publication: Structural and magnetic variations in tetranuclear Ni(II) clusters: the effect of the reaction solvent and ligand substitution on product identity.
• Authors of publication: Perlepe, Panagiota S.; Athanasopoulou, Angeliki A.; Alexopoulou, Konstantina I.; Raptopoulou, Catherine P.; Psycharis, Vassilis; Escuer, Albert; Perlepes, Spyros P.; Stamatatos, Theocharis C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 44
• Pages of publication: 16605 - 16609
• a: 11.0498 ± 0.0006 Å
• b: 11.4157 ± 0.0006 Å
• c: 17.5861 ± 0.001 Å
• α: 99.067 ± 0.002°
• β: 94.192 ± 0.003°
• γ: 113.463 ± 0.002°
• Cell volume: 1986.76 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No