Information card for entry 2015679

Structure parameters

• Chemical name: diaquabis[5-(pyrazin-2-yl-κN^1^)-1H-tetrazolato-κN^1^]zinc(II)
• Formula: C10 H10 N12 O2 Zn
• Calculated formula: C10 H10 N12 O2 Zn
• SMILES: c1cncc2c3nnnn3[Zn]3([n]12)([n]1ccncc1c1nnnn31)([OH2])[OH2]
• Title of publication: Diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-1<i>H</i>-tetrazolato-κ<i>N</i>^1^]manganese(II) and diaquabis[5-(pyrazin-2-yl-κ<i>N</i>^1^)-1<i>H</i>-tetrazolato-κ<i>N</i>^1^]zinc(II)
• Authors of publication: Jun Luo; Xin-Rong Zhang; Li-Li Cui; Wei-Quan Dai; Bao-Shu Liu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m614 - m616
• a: 6.0906 ± 0.0018 Å
• b: 11.456 ± 0.003 Å
• c: 10.686 ± 0.003 Å
• α: 90°
• β: 105.634 ± 0.004°
• γ: 90°
• Cell volume: 718 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes