Information card for entry 4501364

Structure parameters

• Formula: C102 H66 N12 Ni3 O12 S6
• Calculated formula: C102 H66 N12 Ni3 O12 S6
• Title of publication: Structural Extension from an Isonicotinic Acid Dimer to 4-(4-Pyridyl)benzoic Acid (pybenH) Dimer: X-ray Crystal Structure Analysis and Inclusion Properties of a Hydrogen-Bonded Coordination Polymer [Ni(SCN)2(pybenH)2]\ιnfty
• Authors of publication: Sekiya, Ryo; Nishikiori, Shin-ichi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 5574
• a: 23.888 ± 0.003 Å
• b: 15.07 ± 0.009 Å
• c: 31.114 ± 0.004 Å
• α: 120.34 ± 0.03°
• β: 35.968 ± 0.007°
• γ: 136.79 ± 0.04°
• Cell volume: 4403 ± 5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1291
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.2107
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No