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Information card for entry 4113817
Preview
| Coordinates | 4113817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H108 As8 Cr N6 Na3 O18 |
|---|---|
| Calculated formula | C54 H108 As8 Cr N6 Na3 O18 |
| SMILES | [As]12[As]3[As]4[As]5[As]6[As]7[As]8[As]1[Cr]2345678.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]2356781.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O](CC[O]1CC4)[Na]1235678.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]2356781 |
| Title of publication | Controlled Aggregation of ME8n- Binary Anions (M = Cr, Mo; E = As, Sb) into One-Dimensional Arrays: Structures, Magnetism and Spectroscopy |
| Authors of publication | Banu Kesanli; James Fettinger; Bryan Eichhorn |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 7367 - 7376 |
| a | 13.9526 ± 0.0005 Å |
| b | 16.2725 ± 0.0005 Å |
| c | 16.4417 ± 0.0006 Å |
| α | 90.233 ± 0.001° |
| β | 94.48 ± 0.001° |
| γ | 97.403 ± 0.001° |
| Cell volume | 3690.2 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0533 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178909 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/38. |
4113817.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113817.cif |
| 67091 | 2012-09-19 | cif/ Adding structures of 4113817 via cif-deposit CGI script. |
4113817.cif |
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