Information card for entry 2012277

Structure parameters

• Chemical name: bis(S-methylisothiosemicarbazide-N^1^,N^4^)-bis(pyrazole-N^2^)- nickel(II) iodide
• Formula: C10 H22 I2 N10 Ni S2
• Calculated formula: C10 H22 I2 N10 Ni S2
• SMILES: [I-].S(C1=[NH][Ni]2([NH2]N1)([NH2]NC(SC)=[NH]2)([n]1[nH]ccc1)[n]1ccc[nH]1)C.[I-]
• Title of publication: Transition metal complexes with thiosemicarbazide-based ligands. XLII. Bis(<i>S</i>-methylisothiosemicarbazido-<i>N</i>^1^,<i>N</i>^4^)bis(pyrazole-<i>N</i>^2^)nickel(II) diiodide
• Authors of publication: Bogdanović, Goran A.; Leovac, Vukadin M.; Novaković, Sladjana B.; Češljević, Valerija I.; Spasojević-de Biré, Anne
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1138 - 1140
• a: 7.911 ± 0.003 Å
• b: 8.798 ± 0.003 Å
• c: 8.819 ± 0.002 Å
• α: 102.92 ± 0.03°
• β: 92.43 ± 0.02°
• γ: 112.05 ± 0.02°
• Cell volume: 549.1 ± 0.3 ų
• Cell temperature: 293 ± 3 K
• Ambient diffraction temperature: 293 ± 3 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: 0.0401
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes