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Information card for entry 1548812
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| Coordinates | 1548812.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tripotassium hexacyanomanganate(III) |
|---|---|
| Formula | C6 K3 Mn N6 |
| Calculated formula | C6 K3 Mn N6 |
| Title of publication | Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U |
| Authors of publication | Zhao, Qing; Kulik, Heather J. |
| Journal of publication | Journal of Chemical Theory and Computation |
| Year of publication | 2018 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 670 - 683 |
| a | 7.09 ± 0.09 Å |
| b | 10.49 ± 0.07 Å |
| c | 8.46 ± 0.06 Å |
| α | 90° |
| β | 107.6 ± 0.2° |
| γ | 90° |
| Cell volume | 600 ± 10 Å3 |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1193 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297224 (current) | 2025-01-08 | Updated bibliographic information and added more details to the CITATION data loops in entries 1548809-1548825. |
1548812.cif |
| 205792 | 2018-01-28 | cif/ Adding structures of 1548812 via cif-deposit CGI script. |
1548812.cif |
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