Information card for entry 7041804

Structure parameters

• Formula: C62 H96 Cl6 N11 O9.5 Zn3
• Calculated formula: C62 H93 Cl6 N11 O9.5 Zn3
• Title of publication: C-HCl(-) hydrogen bonds in solution and in the solid-state: HgCl2 complexes with cyclen-based cryptands.
• Authors of publication: Ikeda, Mari; Sah, Ajay Kumar; Iwase, Miki; Murashige, Rina; Ishi-I, Jun-Ichi; Hasegawa, Masatoshi; Kachi-Terajima, Chihiro; Park, Ki-Min; Kuwahara, Shunsuke; Habata, Yoichi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 12
• Pages of publication: 3800 - 3804
• a: 46.221 ± 0.002 Å
• b: 8.9997 ± 0.0004 Å
• c: 17.4129 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7243.3 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No