Information card for entry 7007394

Structure parameters

• Common name: (NiL(H2O)(dmf))2(dmf)2
• Chemical name: [NiL(H2O)(dmf)]2(dmf)2
• Formula: C36 H56 N8 Ni2 O14 S6
• Calculated formula: C36 H56 N8 Ni2 O14 S6
• SMILES: CC1=[O][Ni]23(OC(=C1Sc1nnc(s1)SC1=C(O[Ni]4([O]=C(C)C(=C(C)O4)Sc4nnc(s4)SC(=C(O3)C)C(C)=[O]2)([O]=C1C)([O]=CN(C)C)[OH2])C)C)([O]=CN(C)C)[OH2].N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Syntheses and structural characterizations of 24-membered dimetal (Mn, Ni, Fe) macrocyclic complexes and the C-S bond formation between acetylacetone and a mercapto N-heterocycle.
• Authors of publication: Zhang, Xiaofeng; Chen, Hui; Ma, Chengbing; Chen, Changneng; Liu, Qiutian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 33
• Pages of publication: 4047 - 4055
• a: 10.5249 ± 0.0014 Å
• b: 11.7042 ± 0.0015 Å
• c: 12.168 ± 0.0015 Å
• α: 98.875 ± 0.002°
• β: 105.571 ± 0.002°
• γ: 107.445 ± 0.002°
• Cell volume: 1331.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1534
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No