Information card for entry 7214163

Structure parameters

• Formula: C98 H68 Co4 N10 Na2 O10
• Calculated formula: C98 H68 Co4 N10 Na2 O10
• SMILES: c12c3c4ccc[n]3[Co]356[n]7cccc8c7c7c(C(c9c%10c%11c(ccc[n]%11[Co]%11%12%13%14[n]%15cccc%16c%15c(c(C(c1cc4)C)cc%16)[O]1%12[Co]4%12%15([O]%13c%13c%16c(ccc[n]%11%16)ccc%13)[n]%11cccc%13c%11c%11c(C(c%16c%17c%18c(ccc[n]%18[Co]%18%19([n]%20cccc%21c%20c%20c(C(c%22c(c%23c(ccc[n]4%23)cc%22)[O]4%15[Na]1([O]37)([O]25[Na]4([O]%12%11)([O]%18%20)[O]%17%19)[O]%10%14)C)cc%21)[n]1cccc2c1c(ccc2)O6)cc%16)C)cc%13)cc9)C)cc8
• Title of publication: Modulation of experimental conditions towards generation of a heterometallic Na2Co4 cluster or a homometallic Co4 cluster and ligand formed in situ
• Authors of publication: Zhang, Xiao-min; Li, Jian-qiang; Liu, Shu-juan; Luo, Ming-biao; Xu, Wen-yuan; Luo, Feng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2570
• a: 13.2745 ± 0.0008 Å
• b: 13.8673 ± 0.0007 Å
• c: 14.0374 ± 0.0008 Å
• α: 68.967 ± 0.003°
• β: 62.873 ± 0.004°
• γ: 68.017 ± 0.003°
• Cell volume: 2076.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0827
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No