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Information card for entry 7216219
Preview
| Coordinates | 7216219.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H87 Cl4 Fe10 N7 O27 |
|---|---|
| Calculated formula | C43 H84 Cl4 Fe10 N7 O27 |
| SMILES | O1[Fe]234(Cl)[O]5[Fe]6789[O]%10[Fe]%11%12%13%14[O]%15[Fe]%16%17%18(OC(=[O][Fe]%19%20%21([O]%17[Fe]%17%22%23%24[O]([Fe]%25%26%27[O]%21CC[N]%27(CCO%25)CC[O]%16%26)CC[N]%22(CC[O]%18%17)CC[O]%23[Fe]%16%17%18([O]%20CC[N]%16(CC[O]%17[Fe]5(Cl)([O]=C1C)([O]%11CC[N]%13(CC[O]%14%19)CC%15)[O]1[Fe]5%11([O]6CC[N]9(CC[O]37)CC%10)[O]4CC[N]%11(CC1)CCO5)CC[O]2%18)[O]8%12%24)Cl)C)Cl.C(#N)C.O.CO |
| Title of publication | Step-by-step synthesis of one Fe6 wheel and two Fe10 clusters derived from a multidentate triethanolamine ligand |
| Authors of publication | Liu, Sui-Jun; Han, Song-De; Jia, Ji-Min; Xue, Li; Cui, Yu; Zhang, Shu-Ming; Chang, Ze |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 24 |
| Pages of publication | 5212 |
| a | 11.154 ± 0.002 Å |
| b | 29.642 ± 0.006 Å |
| c | 21.965 ± 0.004 Å |
| α | 90° |
| β | 104.05 ± 0.03° |
| γ | 90° |
| Cell volume | 7045 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1104 |
| Residual factor for significantly intense reflections | 0.0811 |
| Weighted residual factors for significantly intense reflections | 0.2013 |
| Weighted residual factors for all reflections included in the refinement | 0.2186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180493 (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 7/21/62. |
7216219.cif |
| 114946 | 2014-05-31 | cif/ Adding structures of 7216217, 7216218, 7216219 via cif-deposit CGI script. |
7216219.cif |
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