Information card for entry 1512139

Structure parameters

• Formula: C84 H96 Cl16 Cu4 N24 O52
• Calculated formula: C84 H96 Cl16 Cu4 N24 O52
• Title of publication: On the Importance of Unprecedented Lone Pair–Salt Bridge Interactions in Cu(II)–Malonate–2-Amino-5-Chloropyridine–Perchlorate Ternary System
• Authors of publication: Mitra, Monojit; Manna, Prankrishna; Das, Amrita; Seth, Saikat Kumar; Helliwell, Madeleine; Bauzá, Antonio; Choudhury, Somnath Ray; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: The Journal of Physical Chemistry A
• Year of publication: 2013
• Journal volume: 117
• Journal issue: 28
• Pages of publication: 5802
• a: 17.687 ± 0.004 Å
• b: 19.45 ± 0.005 Å
• c: 20.114 ± 0.005 Å
• α: 99.442 ± 0.004°
• β: 100.995 ± 0.004°
• γ: 115.031 ± 0.004°
• Cell volume: 5917 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No