Information card for entry 7216071

Structure parameters

• Formula: C12 H34 N10 Ni O9 S3
• Calculated formula: C12 H34 N10 Ni O9 S3
• SMILES: [Ni]123([S]=C(N[NH2]1)NCC)([S]=C(N[NH2]2)NCC)[S]=C(N[NH2]3)NCC.N(=O)(=O)[O-].[O-]C(=O)CC(=O)O.O.O
• Title of publication: The structural influence of ligand coordination and hydrogen bonding capabilities in the crystal engineering of metal thiosemicarbazide compounds with malonate
• Authors of publication: Burrows, Andrew D.; Harrington, Ross W.; Mahon, Mary F.; Teat, Simon J.
• Journal of publication: CrystEngComm
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 64
• Pages of publication: 388
• a: 13.711 ± 0.002 Å
• b: 10.2151 ± 0.0015 Å
• c: 18.702 ± 0.003 Å
• α: 90°
• β: 96.868 ± 0.01°
• γ: 90°
• Cell volume: 2600.6 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.6941 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No