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Information card for entry 4001048
Preview
| Coordinates | 4001048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H28 B Li N8 |
|---|---|
| Calculated formula | C20 H28 B Li N8 |
| SMILES | [B](n1cc(C)nc1C)(n1c(C)nc(c1)C)(n1c(C)nc(c1)C)n1c(C)nc(c1)C.[Li+] |
| Title of publication | Variable Lithium Coordination Modes in Two- and Three-Dimensional Lithium Boron Imidazolate Frameworks |
| Authors of publication | Wu, Tao; Zhang, Jian; Bu, Xianhui; Feng, Pingyun |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2009 |
| Journal volume | 21 |
| Journal issue | 16 |
| Pages of publication | 3830 |
| a | 16.3138 ± 0.0001 Å |
| b | 16.3138 ± 0.0001 Å |
| c | 16.3138 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4341.76 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 218 |
| Hermann-Mauguin space group symbol | P -4 3 n |
| Hall space group symbol | P -4n 2 3 |
| Residual factor for all reflections | 0.0752 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.2063 |
| Weighted residual factors for all reflections included in the refinement | 0.2121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001048.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4001048.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4001048.cif |
| 38942 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4001047, 4001048, 4001049 via cif-deposit CGI script. |
4001048.cif |
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