Information card for entry 7216070

Structure parameters

• Formula: C12 H34 N6 Ni2 O14 S2
• Calculated formula: C12 H34 N6 Ni2 O14 S2
• SMILES: [Ni]12([S]=C(N[NH2]2)NCC)[S]=C(N[NH2]1)NCC.[Ni]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].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: 7.139 ± 0.0014 Å
• b: 31.196 ± 0.006 Å
• c: 11.575 ± 0.002 Å
• α: 90°
• β: 93.865 ± 0.01°
• γ: 90°
• Cell volume: 2572 ± 0.8 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: 0.1067
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.6941 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No