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Information card for entry 1548814
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| Coordinates | 1548814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Nickel bis(hydrogencyanamide) |
|---|---|
| Formula | C2 H2 N4 Ni |
| Calculated formula | C2 H2 N4 Ni |
| 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 | 6.457 ± 0.002 Å |
| b | 8.768 ± 0.003 Å |
| c | 3.23 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 182.87 ± 0.1 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 58 |
| Hermann-Mauguin space group symbol | P n n m |
| Hall space group symbol | -P 2 2n |
| Residual factor for all reflections | 0.042 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297227 (current) | 2025-01-08 | Marked entries 1548814, 1548817, 1548820, 1548822, 1548823, 1548824 and 1548825 as describing the same crystals as entries 1528653, 2101854, 1533435, 2101387, 9007712, 9015534 and 9007713 respectively. |
1548814.cif |
| 297226 | 2025-01-08 | Updated bibliographic information and added more details to the CITATION data loop in entry 1548814. |
1548814.cif |
| 205794 | 2018-01-28 | cif/ Adding structures of 1548814 via cif-deposit CGI script. |
1548814.cif |
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