Information card for entry 7201446

Structure parameters

• Formula: C21 H16 N6 Ni O3 S2
• Calculated formula: C21 H16 N6 Ni O3 S2
• Title of publication: Combination between metal–ligand coordination and hydrogen bond interaction: a facile route for the construction of 3D coordination networks with the ability to include relatively large aromatic molecules
• Authors of publication: Sekiya, Ryo; Nishikiori, Shin-ichi; Kuroda, Reiko
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2251
• a: 7.9523 ± 0.0006 Å
• b: 10.9632 ± 0.0006 Å
• c: 16.9567 ± 0.001 Å
• α: 90.564 ± 0.004°
• β: 65.422 ± 0.003°
• γ: 56.997 ± 0.009°
• Cell volume: 1071.9 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0782
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No