Information card for entry 1563848

Structure parameters

• Formula: C36 H70 Cl2 N10 Ni O2 S2
• Calculated formula: C36 H66 Cl2 N10 Ni O2 S2
• Title of publication: Synthesis, characterization and antimicrobial activities of Co(III) and Ni(II) complexes with 5-methyl-3-formylpyrazole-N(4)-dihexylthiosemicarbazone (HMPzNHex2): X-ray crystallography and DFT calculations of [Co(MPzNHex2)2]ClO4·1.5H2O (I) and [Ni(HMPzNHex2)2]Cl2·2H2O (II)
• Authors of publication: Saha, Manan; Biswas, Jayanta Kumar; Mondal, Monojit; Ghosh, Debarati; Mandal, Susmita; Cordes, David B.; Slawin, Alexandra M.Z.; Mandal, Tarun Kanti; Saha, Nitis Chandra
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2018
• Journal volume: 483
• Pages of publication: 271 - 283
• a: 10.867 ± 0.004 Å
• b: 13.428 ± 0.005 Å
• c: 17.055 ± 0.005 Å
• α: 77.16 ± 0.02°
• β: 74.464 ± 0.019°
• γ: 86.8 ± 0.02°
• Cell volume: 2337.8 ± 1.4 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2851
• Residual factor for significantly intense reflections: 0.1707
• Weighted residual factors for significantly intense reflections: 0.4093
• Weighted residual factors for all reflections included in the refinement: 0.4666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No