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Information card for entry 7213646
Preview
Coordinates | 7213646.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H85 Mn3 N6 Na O23 Tb |
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Calculated formula | C56 H85 Mn3 N6 Na O23 Tb |
SMILES | C[O]1c2cccc3c2[O]2[Na]45671[O](C)c1cccc8c1[O]4[Mn]149%10[N](=C8)[C@@](C)(C[O]4[Tb]48%11%12([O]%13C[C@](C)(CO)[N](=C3)[Mn]32%13([N]1=N#N)[O]=C(C(C)(C)C)[O]%12[Mn]12([N](=Cc%12cccc(c%12[O]61)[O]5C)[C@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O%10)[O]7893)([O]=C(C(C)(C)C)O%11)(OC(=O)C(C)(C)C)[OH2])CO.O.C[O]1c2cccc3c2[O]2[Na]45671[O](C)c1cccc8c1[O]4[Mn]149%10[N](=C8)[C@](C)(C[O]4[Tb]48%11%12([O]%13C[C@@](C)(CO)[N](=C3)[Mn]32%13([N]1=N#N)[O]=C(C(C)(C)C)[O]%12[Mn]12([N](=Cc%12cccc(c%12[O]61)[O]5C)[C@@](C)(CO)C[O]42)([O]=C(C(C)(C)C)O%10)[O]7893)([O]=C(C(C)(C)C)O%11)(OC(=O)C(C)(C)C)[OH2])CO.O |
Title of publication | Syntheses and structures of a family of heterometallic pentanuclear [MnIII3LnNa] (Ln = Dy, Tb, Gd and Nd) complexes: H-bonding reduces the nuclearity from nine to five |
Authors of publication | Chandrasekhar, Vadapalli; Dey, Atanu; Das, Sourav; Kundu, Subrata |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 7 |
Pages of publication | 1304 |
a | 11.455 ± 0.005 Å |
b | 14.841 ± 0.005 Å |
c | 19.776 ± 0.005 Å |
α | 82.715 ± 0.005° |
β | 87.032 ± 0.005° |
γ | 76.958 ± 0.005° |
Cell volume | 3248 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0716 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for significantly intense reflections | 0.1536 |
Weighted residual factors for all reflections included in the refinement | 0.1676 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7213646.html
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