Information card for entry 4511733

Structure parameters

• Formula: C36 H18 Cu6 N6 O12 S6
• Calculated formula: C36 H18 Cu6 N6 O12 S6
• SMILES: c12c(ccc[n]1[Cu]13456[S]7c8c(ccc[n]8[Cu]89%10%111[S]2[Cu]12%126%11[n]6c([S]3[Cu]3%11%134%12[n]4c(c(ccc4)C(=O)[O-])[S]1[Cu]1492%11[n]2c(c(ccc2)C(=O)[O-])[S]3[Cu]57%10%134[n]2c([S]81)c(ccc2)C(=O)[O-])c(ccc6)C(=O)[O-])C(=O)[O-])C(=O)[O-]
• Title of publication: Stepwise Crystallization: Illustrative Examples of the Use of Metalloligands [Cu6(mna)6]6–and [Ag6(Hmna)2(mna)4]4–(H2mna= 2-Mercapto Nicotinic Acid) in the Formation of Heterometallic Two- and Three-Dimensional Assemblies withbrucite,pcu, andsqlTopologies
• Authors of publication: Kundu, Tanaya; Jana, Ajay Kumar; Natarajan, Srinivasan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4531
• a: 12.3691 ± 0.0005 Å
• b: 12.3715 ± 0.0009 Å
• c: 15.6775 ± 0.0011 Å
• α: 90.07 ± 0.006°
• β: 113.174 ± 0.005°
• γ: 119.983 ± 0.006°
• Cell volume: 1850.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1901
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No