Information card for entry 7216080

Structure parameters

• Formula: C198 H234 N36 Ni6 O12 S12
• Calculated formula: C198 H234 N36 Ni6 O12 S12
• SMILES: [Ni]123(OC(=NC(=[S]1)N(CC)CC)c1ccc(cc1)C1O[Ni]4(OC(=NC(N(CC)CC)=[S]4)c4ccc(cc4)C4=NC(=[S][Ni]5(OC(=NC(N(CC)CC)=[S]5)c5ccc(C(O2)=NC(N(CC)CC)=[S]3)cc5)(O4)([n]2ccccc2)[n]2ccccc2)N(CC)CC)([S]=C(N=1)N(CC)CC)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Metallamacrocyclic complexes of Ni(ii) with 3,3,3?,3?-tetraalkyl-1,1?-aroylbis(thioureas): crystal and molecular structures of a 2 : 2 metallamacrocycle and a pyridine adduct of the analogous 3 : 3 complex
• Authors of publication: Hallale, Oren; Bourne, Susan A.; Koch, Klaus R.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 25
• Pages of publication: 161
• a: 16.4822 ± 0.0002 Å
• b: 27.7131 ± 0.0003 Å
• c: 22.9061 ± 0.0003 Å
• α: 90°
• β: 95.793 ± 0.001°
• γ: 90°
• Cell volume: 10409.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No