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Information card for entry 7113066
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| Coordinates | 7113066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H47 Cr N16 Ni2 S7 |
|---|---|
| Calculated formula | C39 H47 Cr N16 Ni2 S7 |
| Title of publication | Substantial exchange coupling for {Mo-NCS-M} combination: illustration for 1-D [{Mo(NCS)6}{NiL}2(NCS)]n. |
| Authors of publication | Mousavi, Maliheh; Béreau, Virgine; Desplanches, Cédric; Duhayon, Carine; Sutter, Jean-Pascal |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 40 |
| Pages of publication | 7519 - 7521 |
| a | 10.3765 ± 0.0007 Å |
| b | 23.1054 ± 0.0015 Å |
| c | 11.1193 ± 0.0008 Å |
| α | 90° |
| β | 109.15 ± 0.002° |
| γ | 90° |
| Cell volume | 2518.4 ± 0.3 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.0629 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0658 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288252 (current) | 2023-12-12 | cif/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9842. This change affected only the misspelt variants of the '_diffrn_measurement_device_type' data name. |
7113066.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7113066.cif |
| 112231 | 2014-04-30 | cif/ Adding structures of 7113064, 7113065, 7113066 via cif-deposit CGI script. |
7113066.cif |
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Users of the data should acknowledge the original authors of the
structural data.