Information card for entry 7206657

Structure parameters

• Formula: C37 H27 Br N4 Ni O6 S2
• Calculated formula: C37 H27 Br N4 Ni O6 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: 7.8922 ± 0.0001 Å
• b: 10.708 ± 0.0002 Å
• c: 29.755 ± 0.0007 Å
• α: 91.061 ± 0.001°
• β: 46.772 ± 0.002°
• γ: 74.875 ± 0.001°
• Cell volume: 1697.79 ± 0.09 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: 0.087
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No