Information card for entry 7010378

Structure parameters

• Formula: C46 H72 Cs2 Ni O12 S10
• Calculated formula: C46 H72 Cs2 Ni O12 S10
• SMILES: [Cs]12345[O]6[C@@H]7CCCC[C@@H]7[O]1CC[O]2CC[O]3[C@H]2CCCC[C@H]2[O]4CC[O]5CC6.[Ni]12(SC3=C(S1)SC(=S)S3)(SC1=C(S2)SC(=S)S1).[Cs]12345[O]6CC[O]1CC[O]2[C@H]2CCCC[C@H]2[O]3CC[O]4CC[O]5[C@@H]1CCCC[C@@H]16
• Title of publication: Unique structural topologies involving metal‒metal and metal‒sulfur interactions: salts of [Ni(C3S5)2]x− with cis-anti-cis-dicyclohexyl-18-crown-6 complexed counter ions
• Authors of publication: Cronin, Leroy; Clark, Stewart J.; Parsons, Simon; Nakamura, Takayoshi; Robertson, Neil
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 1347
• a: 14.628 ± 0.002 Å
• b: 8.3769 ± 0.0009 Å
• c: 24.692 ± 0.003 Å
• α: 90°
• β: 93.631 ± 0.011°
• γ: 90°
• Cell volume: 3019.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0871
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No