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Information card for entry 7214100
Preview
| Coordinates | 7214100.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C120 H180 Co6 N6 O50 Zr6 |
|---|---|
| Calculated formula | C120 H180 Co6 N6 O50 Zr6 |
| SMILES | C1C[N]2(CCCC)CC[O]3[Co]452([O]=1)[O]=C(CC)O[Zr]1267([O]8[Zr]9%10%11%123[O]3%13[Co]%14%15%16%17[N](CC=[O]%15)(CCCC)CC[O]%14[Zr]%14%15%183([O]31[Co]1%19([N](CC=[O]%19)(CCCC)CC[O]1[Zr]1%19%20%213[O]3%22[Zr]%23%24%258(OC(=[O][Co]8%26([N](CC=[O]%26)(CCCC)CC[O]28)([O]=C(CC)O%23)[O]61%24)CC)[O]1CC[N]2(CC=[O][Co]12([O]=C(O%10)CC)([O]=C(O9)CC)[O]%12%25[Zr]%13%22([O]%14%19)(OC(=[O]%17)CC)(OC(CC)=[O]%16)[O]1CC[N]2(CC=[O][Co]312([O]=C(CC)O%21)[O]=C(O%20)CC)CCCC)CCCC)([O]=C(CC)O%18)[O]=C(O%15)CC)[O]57%11)OC(=[O]4)CC.Oc1ccc(c2ccc(O)cc2)cc1.Oc1ccc(c2ccc(O)cc2)cc1.Oc1ccc(cc1)c1ccc(O)cc1 |
| Title of publication | Solid-state coexistence of {Zr12} and {Zr6} zirconium oxocarboxylate clusters |
| Authors of publication | Malaestean, Iurie L.; Alıcı, Meliha Kutluca; Besson, Claire; Ellern, Arkady; Kögerler, Paul |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 1 |
| Pages of publication | 43 |
| a | 18.423 ± 0.005 Å |
| b | 18.423 ± 0.005 Å |
| c | 26.934 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7917 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 182 |
| Hermann-Mauguin space group symbol | P 63 2 2 |
| Hall space group symbol | P 6c 2c |
| Residual factor for all reflections | 0.0855 |
| Residual factor for significantly intense reflections | 0.085 |
| Weighted residual factors for significantly intense reflections | 0.2102 |
| Weighted residual factors for all reflections included in the refinement | 0.2106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.232 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180472 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/41. |
7214100.cif |
| 105241 | 2014-03-12 | cif/ Adding structures of 7214100, 7214101 via cif-deposit CGI script. |
7214100.cif |
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Users of the data should acknowledge the original authors of the
structural data.