Information card for entry 4516917

Structure parameters

• Chemical name: (Δ,Λ)-tetrakis(bis(bis((2-pyridylmethylamino)ethanethiolato- N,N',μ~2~-S)zinc(ii))zinc(ii) diperchlorate acetonitrile solvate
• Formula: C36 H50 Cl2 N10 O8 S4 Zn3
• Calculated formula: C36 H50 Cl2 N10 O8 S4 Zn3
• SMILES: [Zn]12([S]3[Zn]456([S]1CC[NH]6Cc1[n]5cccc1)[n]1ccccc1C[NH]4CC3)[S]1[Zn]345([S]2CC[NH]5Cc2[n]4cccc2)[n]2ccccc2C[NH]3CC1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC
• Title of publication: Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn₃ and HgZn₂ Metal Clusters.
• Authors of publication: Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 10
• Pages of publication: 6391 - 6404
• a: 19.6145 ± 0.0005 Å
• b: 15.4076 ± 0.0004 Å
• c: 16.3628 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4945 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0191
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No