Information card for entry 7009342

Structure parameters

• Formula: C56 H40 N4 Ni P2 S4
• Calculated formula: C56 H40 N4 Ni P2 S4
• SMILES: c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Ni]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal supramolecular motifs for [Ph4P]+ salts of [M(mnt)2]2−, [M(mnt)2]−, [{M(mnt)2}2]2−, [M(mnt)3]3− and [M(mnt)3]2− (mnt2− = maleonitriledithiolate) †
• Authors of publication: Lewis, Gareth R.; Dance, Ian
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3176
• a: 11.223 ± 0.002 Å
• b: 15.164 ± 0.003 Å
• c: 14.67 ± 0.003 Å
• α: 90°
• β: 95.9 ± 0.03°
• γ: 90°
• Cell volume: 2483.4 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.094
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No