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Information card for entry 4341795
Preview
| Coordinates | 4341795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C104 H92 Ca Cl8 Mn4 N6 O20 |
|---|---|
| Calculated formula | C104 H76 Ca Cl8 Mn4 N6 O20 |
| SMILES | [Mn]1234[O]5[Ca]6789%10([O]%11[Mn]%12(Oc%13c(C%14O[Mn]%15([O]8[N]%12=%14)([O]=C(O9)c8c9ccccc9cc9c8cccc9)Oc8c(C(O2)=[N]5%15)cccc8)cccc%13)(OC(=[O]6)c2c5c(cc6c2cccc6)cccc5)OC2=[N]%11[Mn]5([O]7[N]4=C(O5)c4c(O1)cccc4)(Oc1c2cccc1)OC(=[O]%10)c1c2c(cc4c1cccc4)cccc2)[O]=C(O3)c1c2ccccc2cc2c1cccc2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC.ClCCl.ClCCl.ClCCl.ClCCl |
| Title of publication | Emissive {Mn4IIICa} Clusters with Square Pyramidal Topologies: Syntheses and Structural, Spectroscopic, and Physicochemical Characterization |
| Authors of publication | Alaimo, Alysha A.; Takahashi, Daisuke; Cunha-Silva, Luís; Christou, George; Stamatatos, Theocharis C. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 54 |
| Journal issue | 5 |
| Pages of publication | 2137 |
| a | 21.8722 ± 0.0019 Å |
| b | 19.2417 ± 0.0016 Å |
| c | 26.024 ± 0.002 Å |
| α | 90° |
| β | 91.153 ± 0.004° |
| γ | 90° |
| Cell volume | 10950.2 ± 1.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1131 |
| Residual factor for significantly intense reflections | 0.0925 |
| Weighted residual factors for significantly intense reflections | 0.237 |
| Weighted residual factors for all reflections included in the refinement | 0.2507 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179520 (current) | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/17. |
4341795.cif |
| 132863 | 2015-03-04 | cif/ Updating files of 4341794, 4341795, 4341796, 4341797 Original log message: Adding full bibliography for 4341794--4341797.cif. |
4341795.cif |
| 128221 | 2014-12-06 | cif/ Adding structures of 4341794, 4341795, 4341796, 4341797 via cif-deposit CGI script. |
4341795.cif |
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Users of the data should acknowledge the original authors of the
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