Information card for entry 7206658

Structure parameters

• Formula: C42 H30 Br2 N4 Ni O4 S2
• Calculated formula: C42 H30 Br2 N4 Ni O4 S2
• Title of publication: Synthesis, X-ray crystal structures and inclusion properties of a hydrogen-bonded coordination polymer [Ni(SCN)2(pppeH)2]·(guest)x
• Authors of publication: Sekiya, Ryo; Nishikiori, Shin-ichi
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6405
• a: 10.268 ± 0.002 Å
• b: 11.0835 ± 0.0007 Å
• c: 28.807 ± 0.004 Å
• α: 87.171 ± 0.012°
• β: 35.532 ± 0.007°
• γ: 84.06 ± 0.01°
• Cell volume: 1891.6 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No