Information card for entry 7207234

Structure parameters

• Formula: C31 H46 Cl2 N4 Ni O8 P2 S4
• Calculated formula: C31 H46 Cl2 N4 Ni O8 P2 S4
• SMILES: [Ni]12(SC(=NP(=[S]2)(OC(C)C)OC(C)C)Nc2c(cccc2)C(=O)OC)[S]=P(N=C(S1)Nc1c(cccc1)C(=O)OC)(OC(C)C)OC(C)C.C(Cl)Cl
• Title of publication: Influence of CH2Cl2 for the structure stabilization of the NiII complex [Ni{6-MeO(O)CC6H4NHC(S)NP(S)(OiPr)2-1,5-S,S′}2]·CH2Cl2
• Authors of publication: Babashkina, Maria G.; Safin, Damir A.; Srebro, Monika; Kubisiak, Piotr; Mitoraj, Mariusz P.; Bolte, Michael; Garcia, Yann
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 370
• a: 9.3129 ± 0.0004 Å
• b: 13.062 ± 0.0005 Å
• c: 18.7085 ± 0.0007 Å
• α: 79.439 ± 0.002°
• β: 84.354 ± 0.002°
• γ: 69.584 ± 0.002°
• Cell volume: 2095.25 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No