Information card for entry 7058502

Structure parameters

• Formula: C312 H439 K4 N36 Ni12 O94 S24
• Calculated formula: C312 H439 K4 N36 Ni12 O94 S24
• Title of publication: The role of a weakly coordinating thioether group in ligation controlled molecular self-assemblies and their inter-conversions in Ni(ii) complexes of l-methionine derived ligand
• Authors of publication: Kumar, Rakesh; Mutreja, Vishal; Sharma, Gyaneshwar; Kumar, Sanjeev; Ali, Anzar; Mehta, S. K.; Venugopalan, P.; Kataria, Ramesh; Sahoo, Subash Chandra
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 11222
• a: 29.068 ± 0.0004 Å
• b: 20.8255 ± 0.0003 Å
• c: 29.6402 ± 0.0004 Å
• α: 90°
• β: 94.3994 ± 0.0012°
• γ: 90°
• Cell volume: 17890 ± 0.4 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No