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Information card for entry 7218415
Preview
| Coordinates | 7218415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H70 Co4 N19 Na3 O18 |
|---|---|
| Calculated formula | C60 H70 Co4 N19 Na3 O18 |
| SMILES | c12c3cccc1[O](CC)[Na]1456[N]7(=N#N)[Co]89%10%11[N]%12(=N#N)[Na]%13%14%15([N]%10(=N#N)[Co]%10%16%17([N]8(=N#N)[Na]8%18%19([N]%11(=N#N)[Co]%11%207([O]%18c7c(cccc7[O]%19CC)C=[O]%11)[O]5c5c(cccc5[O]6CC)C=[O]%20)[O]%16c5c(cccc5[O]8CC)C=[O]%17)[O]%14c5c(cccc5[O]%15CC)C=[O]%10)[O]5c6c(cccc6[O]%13CC)C=[O][Co]%125([N]19=N#N)([O]24)[O]=C3.CC[NH+](CC)CC |
| Title of publication | Structural Variation from Heterometallic Heptanuclear, Heptanuclear to Cubane Clusters Based on 2-hydroxy-3-ethoxy-benzaldehyde: Effects of pH and Temperature |
| Authors of publication | zhang, shu hua; Zhao, Ru-Xiao; li, gui; ZHANG, hai yang; Zhang, Chun Lian; Muller, Gilles |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 13.2448 ± 0.0005 Å |
| b | 26.5297 ± 0.0009 Å |
| c | 22.1593 ± 0.0006 Å |
| α | 90° |
| β | 96.648 ± 0.003° |
| γ | 90° |
| Cell volume | 7734 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.11 |
| Residual factor for significantly intense reflections | 0.0716 |
| Weighted residual factors for significantly intense reflections | 0.1863 |
| Weighted residual factors for all reflections included in the refinement | 0.2229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180515 (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 7/21/84. |
7218415.cif |
| 125205 | 2014-10-10 | cif/ Adding structures of 7218414, 7218415, 7218416, 7218417, 7218418 via cif-deposit CGI script. |
7218415.cif |
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Users of the data should acknowledge the original authors of the
structural data.