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Information card for entry 7108019
Preview
Coordinates | 7108019.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C186 H272.5 Cl2 Dy2 N15.5 Na2 Ni12 O49 S12 |
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Calculated formula | C183 H208 Cl2 Dy2 N14 Na2 Ni12 O49 S12 |
SMILES | [Dy]123456789[O]%10%11[Ni]%12%13%14%15[Cl]%16[Ni]%17%18%19([S]%20c%21c%22[O]%17[Ni]%17%23%24%25[S](c%22cc(c%21)C(C)(C)C)c%21c%22[O]%17[Ni]%17%26%27%28[S](c%22cc(c%21)C(C)(C)C)c%21c%22[O]%17[Ni]%17%29([S](c%22cc(c%21)C(C)(C)C)c%21c([O]%18%17)c%20cc(c%21)C(C)(C)C)([O]%26=C%17[O]4%23[Dy]4%18%20%21([O]%223[Ni]3%23([S]%26c%30c%31[O]3[Ni]3%32%33%34[Cl]%35[Ni]%36%37%38([S]%39c%40c([O]%13%36)c([S]%12c%12c%13[O]%14[Ni]%14%36%41([S](c%13cc(c%12)C(C)(C)C)c%12c%13[O]%14[Ni]%14%42([S](c%13cc(c%12)C(C)(C)C)c%12c([O]%37%14)c%39cc(c%12)C(C)(C)C)([O]%36=C%11[O]1%38[Na]1%35([O]2%33C%22=[O]2[Ni]%11%12%13([S](c%14c([O]%32%12)c([S]3c%31cc(c%30)C(C)(C)C)cc(c%14)C(C)(C)C)c3c%12[O]%13[Ni]%132([S](c%12cc(c3)C(C)(C)C)c2c([O]%23%13)c%26cc(c2)C(C)(C)C)([O]=C(O%11)C)[O]4C(=[O]%18)C)[N]1(C)C)[N]%42(C)C)[O]=C(O%41)C)[N](C)([Na]%10%16([O]5%19%17)[N]%29(C)C)C)cc(c%40)C(C)(C)C)[O]7%34)([O]%24%21)[O]8%25)([O]=C([O]%27%20)C)[O]=C(O6)C)[O]=C(O%28)C)[O]9%15.[O-]C(=O)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(N(C)C)C.O=C(C)N(C)C.O=C(N(C)C)C.O=C(C)N(C)C.[O-]C(=O)C.N#CC.N#CC.CO |
Title of publication | Heterometallic thiacalix[4]arene-supported Na2NiII12LnIII2 clusters with vertex-fused tricubane cores (Ln = Dy and Tb) |
Authors of publication | Kecai Xiong; Xinyi Wang; Feilong Jiang; Yanli Gai; Wentao Xu; Kongzhao Su; Xingjun Li; Daqiang Yuan; Maochun Hong |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 7456 |
a | 21.546 ± 0.002 Å |
b | 30.412 ± 0.003 Å |
c | 36.028 ± 0.004 Å |
α | 90° |
β | 99.774 ± 0.002° |
γ | 90° |
Cell volume | 23265 ± 4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 9 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0852 |
Residual factor for significantly intense reflections | 0.0814 |
Weighted residual factors for significantly intense reflections | 0.2348 |
Weighted residual factors for all reflections included in the refinement | 0.2379 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7108019.html
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