Information card for entry 1516874

Structure parameters

• Formula: C9 H21 K N2 Ni O10
• Calculated formula: C9 H21 K N2 Ni O10
• Title of publication: Crystal structure, configurational and density functional theory analysis of nickel(II) complexes with pentadentate 1,3-pd3a-type ligands
• Authors of publication: Svetlana Belosevic; Marina Cendic; Maja Djukic; Miorad Vasojevic; Auke Meetsma; Zoran D. Matovic
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 146 - 153
• a: 7.2681 ± 0.0005 Å
• b: 7.9578 ± 0.0006 Å
• c: 15.377 ± 0.001 Å
• α: 86.982 ± 0.001°
• β: 78.64 ± 0.001°
• γ: 63.532 ± 0.001°
• Cell volume: 779.93 ± 0.09 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0256
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No