Information card for entry 2108904

Structure parameters

• Formula: C54 H52 Cl4 Ni O2 P2 S6
• Calculated formula: C54 H52 Cl4 Ni O2 P2 S6
• SMILES: c12c(c(ccc1Cl)Cl)S[Ni]1(S2)Sc2c(c(ccc2Cl)Cl)S1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(C)C.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(C)C
• Title of publication: Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)
• Authors of publication: Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 6
• Pages of publication: 919 - 929
• a: 13.8788 ± 0.0001 Å
• b: 11.5765 ± 0.0001 Å
• c: 16.4387 ± 0.0001 Å
• α: 90°
• β: 90.651 ± 0.001°
• γ: 90°
• Cell volume: 2641 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes