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Information card for entry 7044447
Preview
Coordinates | 7044447.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C201 H201 Br Cu18 N45 Na O48 |
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Calculated formula | C201 H201 Br Cu18 N45 Na O48 |
SMILES | c12ccccc1C=[N]1N3C([C@@H]4[O]5[Cu]63(Oc3c(C=[N]6N6[Cu]785[O]5[C@H]4C(=O)N4[N]9=Cc%10ccccc%10O[Cu]%109(N9C([C@@H]%11[O]%10[Cu]%1054[Br]457([Cu]7%12%13[O]%14[C@H]%15C%16N([N]%17=Cc%18c(O[Cu]%17([O]=%16)([n]%16ccccc%16)[n]%16ccccc%16)cccc%18)[Cu]%16%14[N](=Cc%14ccccc%14O%16)N%12C(=O)[C@H]%12[C@H]%14[O]%16[Cu]%17([N](=Cc%18ccccc%18O%17)N%17C(=O)[C@H]%18[C@H]%19[O]%20[Cu]%21([N](=Cc%22ccccc%22O%21)N%21C(=O)[C@@H]%15[O]7[Cu]4%20%21[O]%18[Cu]5%16%17[O]%13%12)N4[N]5=Cc7c(O[Cu]5([O]=C%194)([n]4ccccc4)[n]4ccccc4)cccc7)N4[N]5=Cc7c(O[Cu]5([O]=C%144)([n]4ccccc4)[n]4ccccc4)cccc7)[Cu]457N([N]%12=Cc%13ccccc%13O[Cu]%13%12(N%12C([C@H]([O]4%13)[C@@H]([O]85)C6=O)=[O][Cu]4([N]%12=Cc5c(cccc5)O4)([n]4ccccc4)[n]4ccccc4)[n]4ccccc4)C(=O)[C@@H]%11[O]%107)=[O][Cu]4([N]9=Cc5c(cccc5)O4)([n]4ccccc4)[n]4ccccc4)[n]4ccccc4)cccc3)[n]3ccccc3)=[O][Cu]1([n]1ccccc1)([n]1ccccc1)O2.CN(C=O)C.C(=O)N(C)C.O.O.[Na]([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.C(=O)N(C)C.O.O.O.O |
Title of publication | High-nuclearity heterometallic clusters with both anion and cation sandwiched by planar cluster units: synthesis, structure and properties |
Authors of publication | Chen, Zilu; Shen, Yanling; Li, Lingling; Zou, Hua-Hong; Fu, Xiaoxiao; Liu, Ziyuan; Wang, Kai; Liang, Fupei |
Journal of publication | Dalton Trans. |
Year of publication | 2017 |
a | 30.7836 ± 0.0004 Å |
b | 30.7836 ± 0.0004 Å |
c | 19.4632 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 15972.9 ± 0.6 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 146 |
Hermann-Mauguin space group symbol | R 3 |
Hall space group symbol | R 3 |
Residual factor for all reflections | 0.0538 |
Residual factor for significantly intense reflections | 0.0401 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.109 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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