Information card for entry 7010828

Structure parameters

• Common name: Ni(MTT)2
• Chemical name: bis(3-hydroxy-4-methyl-2(3H)-thiazolethiolato-S,O)nickel(II)
• Formula: C24 H24 N6 Ni3 O6 S12
• Calculated formula: C24 H24 N6 Ni3 O6 S12
• SMILES: C12N(O[Ni]34([O](N6C(=[S]4)SC=C6C)[Ni]467([O]3N3C(=[S]4)SC=C3C)[O]3N4C(=[S][Ni]53(ON3C(=[S]5)SC=C3C)[O]6N3C(=[S]7)SC=C3C)SC=C4C)[S]=1)C(=CS2)C
• Title of publication: Divalent complexes of 3-hydroxy-4-methyl-2(3H)-thiazolethione with Co–Zn: synthesis, X-ray crystal structures and the structure-directing influence of C–H⋯S interactions
• Authors of publication: Bond, Andrew D.; Jones, William
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 3045 - 3051
• a: 10.067 ± 0.005 Å
• b: 10.167 ± 0.008 Å
• c: 11.184 ± 0.004 Å
• α: 92.71 ± 0.06°
• β: 114 ± 0.04°
• γ: 112.92 ± 0.05°
• Cell volume: 934 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1034
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No