Information card for entry 4510865

Structure parameters

• Formula: C180 H116 Cl2 Na2 Ni12 O30 P6 S12
• Calculated formula: C180 H110 Cl2.01 Na2 Ni12 O30 P6 S12
• SMILES: [O]12[Ni]3456[O]7[Ni]89%101[Cl][Ni]1%11%12[O]%13[Ni]%14%15%16[Cl][Ni]%17%18%19[O]%20P%21(=[O][Ni]%22%23%24[O]3c3c%25[S]4c4c%26[O]6[Ni]6%27%28[O]=P7(O[Ni]7%29%30[O]9c9c%31[S]%10c%10c%32[O]8[Ni]8([O]=P2(O%24)c2ccccc2)(OP%13(=[O][Ni]2%13([O]%21)[O]%14c%14c%21Sc%24c%33[O]%15[Ni]%15([O]=P([O]%17[Ni]%17%20([O]%22c%20c([S]%23c3cc(c%25)c3ccccc3)cc(cc%20Sc3c(c(cc(c3)c3ccccc3)[S]%28c%26cc(c4)c3ccccc3)[O]%27%17)c3ccccc3)[Cl]5)(O6)c3ccccc3)([O]%18c3c(Sc4c([O]%192)c([S]%13c%14cc(c%21)c2ccccc2)cc(c4)c2ccccc2)cc(cc3[S]%15c%33cc(c%24)c2ccccc2)c2ccccc2)OP(=[O]%29)([O]%12%16)c2ccccc2)c2ccccc2)[O]1c1c(cc(cc1[S]8c%32cc(c%10)c1ccccc1)c1ccccc1)Sc1c([O]%117)c([S]%30c9cc(c%31)c2ccccc2)cc(c1)c1ccccc1)c1ccccc1)c1ccccc1.[Na+].[Na+]
• Title of publication: Generalized Synthesis of Calixarene-Based High-Nuclearity M4nNanocages (M = Ni or Co;n= 2‒6)
• Authors of publication: Su, Kongzhao; Jiang, Feilong; Qian, Jinjie; Gai, Yanli; Wu, Mingyan; Bawaked, Salem M.; Mokhtar, Mohamed; AL-Thabaiti, Shaeel A.; Hong, Maochun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 3116
• a: 24.549 ± 0.004 Å
• b: 28.856 ± 0.004 Å
• c: 31.942 ± 0.005 Å
• α: 90°
• β: 93.539 ± 0.002°
• γ: 90°
• Cell volume: 22584 ± 6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.2008
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No