Information card for entry 7216069

Structure parameters

• Formula: C10 H36 N14 Ni3 O20 S4
• Calculated formula: C10 H36 N14 Ni3 O20 S4
• SMILES: [Ni]12([S]=C(N[NH2]2)N)[S]=C(N[NH2]1)N.[Ni]12([S]=C(N[NH2]1)N)[S]=C(N[NH2]2)N.[Ni]12(OC(=O)CC(=O)O1)(OC(=O)CC(=O)O2)([OH2])[OH2].N(=O)(=O)[O-].N(=O)(=O)[O-].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: 12.144 ± 0.0002 Å
• b: 12.253 ± 0.0002 Å
• c: 13.039 ± 0.0003 Å
• α: 94.872 ± 0.002°
• β: 111.431 ± 0.002°
• γ: 110.706 ± 0.002°
• Cell volume: 1637.53 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No