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Information card for entry 4321422
Preview
| Coordinates | 4321422.cif |
|---|---|
| Structure factors | 4321422.hkl |
| Original paper (by DOI) | HTML |
| Formula | C20.5 H31 B Cl3 N8 Y |
|---|---|
| Calculated formula | C20.5 H30 B Cl3 N8 Y |
| Title of publication | Yttrium and Neodymium Di- and Monohalide Complexes Based on Scorpionate (Poly(pyrazolyl)borate) Ligands |
| Authors of publication | David P. Long; A. Chandrasekaran; Roberta O. Day; Patricia A. Bianconi; Arnold L. Rheingold |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 4476 - 4487 |
| a | 20.8 ± 0.007 Å |
| b | 10.99 ± 0.003 Å |
| c | 25.177 ± 0.004 Å |
| α | 90° |
| β | 96.04 ± 0.02° |
| γ | 90° |
| Cell volume | 5723 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1699 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for all reflections | 0.1882 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Goodness-of-fit parameter for all reflections | 1.104 |
| Goodness-of-fit parameter for significantly intense reflections | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4321422.cif 4321422.hkl |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4321422.cif 4321422.hkl |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321422.cif 4321422.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 4321422.cif 4321422.hkl |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321422.cif 4321422.hkl |
| 34320 | 2012-02-24 | hkl/ Reorganizing all Fobs directories (.hkl files) into a prefix tree directory. |
4321422.cif 4321422.hkl |
| 32116 | 2012-02-04 | hkl/ Settin the svn:keywords property on the recently deposited .hkl files. |
4321422.cif 4321422.hkl |
| 19484 | 2011-05-11 | hkl/4 Adding a few hkl files from Inorg. Chem. 2000 |
4321422.cif 4321422.hkl |
| 18792 | 2011-05-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4321422 via cif-deposit CGI script. |
4321422.cif |
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Users of the data should acknowledge the original authors of the
structural data.